2-Hydroxy-4-methoxybenzophenone-5-sulfonic Acid Hydrate - 10mM in DMSO , CAS No.4065-45-6

CAS: 4065-45-6 Cat. No.: H423857 Molecular Weight: 308.31 Beilstein Registry Number: 2889165 EC Number: 223-772-2

GRADE & PURITY 10mM in DMSO

Synonyms

AC-19869 | DTXSID2042436 | Tox21_111639 | SCHEMBL16330 | UVINUL MS40 | Uvinul MS-40 | Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-, sodium salt | MS 40 | Sulfisobenzone | SULISOBENZONE [HSDB] | SULISOBENZONE [MART.] | Uvasorb s 5 | 1-Phenol-4-sulf

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

AC-19869 | DTXSID2042436 | Tox21_111639 | SCHEMBL16330 | UVINUL MS40 | Uvinul MS-40 | Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-, sodium salt | MS 40 | Sulfisobenzone | SULISOBENZONE [HSDB] | SULISOBENZONE [MART.] | Uvasorb s 5 | 1-Phenol-4-sulf

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O
• IUPAC Name: 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
• InChIKey: CXVGEDCSTKKODG-UHFFFAOYSA-N
• INCHI: 1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
• Isomeric SMILES: COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O
• WGK Germany: 1
• RTECS: DB5044300
• Molecular Weight: 308.31
• Beilstein: 2889165
• Reaxy-Rn: 2889165
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2889165&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Methoxyphenols Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Organosulfonic acids Sulfonyls Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzenesulfonate - Methoxyphenol - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Aryl ketone - Benzoyl - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ketone - Ether - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cdc25b Dual specificity phosphatase Cdc25B (32 Activities)

Discover Target: Cdc25b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Melt Point(°C): 170°C
• Molecular Weight: 308.310 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 308.035 Da
• Monoisotopic Mass: 308.035 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 462.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yi-Lian Zhou, Wei-Ren Dong, Miao-An Shu.  (2023)  Toxic effects and molecular mechanisms of estuarian crustaceans (Scylla paramamosain) exposed to five commonly used benzophenones.  MARINE POLLUTION BULLETIN,      [PMID:37857059] [10.1016/j.marpolbul.2023.115672]

2. Hao Lin, Shaowei Wang, Yunbing Tang, Zhiyan Hu, Xiaofang Chen, Huitao Li, Yang Zhu, Yiyan Wang, Yi Liu, Ren-shan Ge.  (2023)  Benzophenone-type ultraviolet filters inhibit human and rat placental 3β-hydroxysteroid dehydrogenases: Structure-activity relationship and in silico docking analysis.  TOXICOLOGY LETTERS,      [PMID:37217011] [10.1016/j.toxlet.2023.05.006]

3. Mengyun Wang, Yang Yu, Yunbing Tang, Chengshuang Pan, Qianjin Fei, Zhiyan Hu, Huitao Li, Yang Zhu, Yiyan Wang, Ren-shan Ge.  (2023)  Benzophenone-1 and -2 UV-filters potently inhibit human, rat, and mouse gonadal 3β-hydroxysteroid dehydrogenases: Structure-activity relationship and in silico docking analysis.  JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY,      [PMID:36871834] [10.1016/j.jsbmb.2023.106279]

4. Guolu Yin, Guolu Yin, Hu Xiao, Hang Zhou, Tao Zhu, Tao Zhu.  (2022)  Distributed pH sensing based on hydrogel coated single mode fibers and optical frequency domain reflectometry.  OPTICS EXPRESS,  30  (24): (42801-42809).  [PMID:36522992] [10.1364/OE.471010]

5. Yu Sun, Guanghua Lu, Peng Zhang, Ying Wang, Xin Ling, Qi Xue, Zhenhua Yan, Jianchao Liu.  (2022)  Natural colloids at environmentally relevant concentrations affect the absorption and removal of benzophenone-3 in zebrafish.  ENVIRONMENTAL POLLUTION,      [PMID:35948112] [10.1016/j.envpol.2022.119860]

6. Tianshu Chu, Chun Dai, Xiang Li, Lei Gao, Hongyan Yin, Jianjun Ge.  (2022)  Extravascular rapamycin film inhibits the endothelial-to-mesenchymal transition through the autophagy pathway to prevent vein graft restenosis.  Biomaterials Advances,      [PMID:35929241] [10.1016/j.bioadv.2022.212836]

7. Guangqi Hu, Yuqiong Sun, Yixuan Xie, Shuangshuang Wu, Xuejie Zhang, Jianle Zhuang, Chaofan Hu, Bingfu Lei, Yingliang Liu.  (2019)  Synthesis of Silicon Quantum Dots with Highly Efficient Full-Band UV Absorption and Their Applications in Antiyellowing and Resistance of Photodegradation.  ACS Applied Materials & Interfaces,      [PMID:30652473] [10.1021/acsami.8b20138]

8. Xia Zhou, Ye Yang, Chao Li, Zhen Yang, Weiben Yang, Ziqi Tian, Limin Zhang, Tao Tao.  (2018)  Environmental-friendly one-step fabrication of tertiary amine-functionalized adsorption resins for removal of benzophenone-4 from water.  Journal of Cleaner Production,      [PMID:] [10.1016/j.jclepro.2018.08.290]

9. Yang Du, Wen-Qian Wang, Zhou-Tao Pei, Fahmi Ahmad, Rou-Rou Xu, Yi-Min Zhang, Li-Wei Sun.  (2017)  Acute Toxicity and Ecological Risk Assessment of Benzophenone-3 (BP-3) and Benzophenone-4 (BP-4) in Ultraviolet (UV)-Filters.  International Journal of Environmental Research and Public Health,  14  (11): (1414).  [PMID:29156601] [10.3390/ijerph14111414]

10. Zhuoqi Chen, Chaochao Gong, Shaowei Wang, Han Lu, Yang Zhu, Ren-shan Ge, Yunbing Tang, Yingfen Ying.  (2025)  Benzophenone UV-filters: Inhibition on Human and Rat 17β-hydroxysteroid Dehydrogenase 1 - Insights from 3D-QSAR and Docking Studies.  JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY,      [PMID:40122306] [10.1016/j.jsbmb.2025.106739]

11. Ting Hao, Xin Zhao, Zhongyao Ji, Miaomiao Xia, Han Lu, Jianmin Sang, Shaowei Wang, Linxi Li, Ren-shan Ge, Qiqi Zhu.  (2024)  UV-filter benzophenones suppress human, pig, rat, and mouse 11β-hydroxysteroid dehydrogenase 1: Structure-activity relationship and in silico docking analysis.  COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY C-TOXICOLOGY & PHARMACOLOGY,      [PMID:38518984] [10.1016/j.cbpc.2024.109900]

12. Qian Liu, Huan Liu, Menghua Zhao, Dianqing Li, Yongjun Feng, Pinggui Tang.  (2025)  Complexation Controlled Growth Strategy for Preparation of Micrometer-Sized Layered Double Hydroxides for Dual-Functional Gas Barring and Antiphotoaging Applications.  ACS Applied Materials & Interfaces,      [PMID:41211725] [10.1021/acsami.5c15465]

13. Xin Li, Zuo Tong How, Xiaochen Wu, Chenye Wang, Jian Xu, Changsheng Guo, Ying Zhang, Xiaoxian Yang, Jinzeng Gu, Rui Qin, Like Chen.  (2026)  Sources, removal performance, and ecological risks of organic UV filters in wastewater treatment plants on Hainan Island.  Environmental Chemistry and Ecotoxicology,      [PMID:] [10.1016/j.enceco.2026.05.007]