5-Sulfoisophthalic acid sodium salt - ≥98% , CAS No.6362-79-4

CAS: 6362-79-4 Cat. No.: S115342 Peso molecular: 268.18 Beilstein Registry Number: 11407 Número EC: 228-845-2 PubChem CID: 23670844

GRADE & PURITY ≥98%

Synonyms

AKOS015963289 | Benzene-1,3-dicarboxylic acid, 5-sulfo-, monosodium salt | A868087 | AS-14124 | Sodium hydrogen-5-sulphoisophthalate | sodium;3,5-dicarboxybenzenesulfonate | Tox21_200715 | FT-0620776 | Kyselina 3,5-dikarboxybenzensulfonova sodny [Czech] |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS015963289 | Benzene-1, 3-dicarboxylic acid, 5-sulfo-, monosodium salt | A868087 | AS-14124 | Sodium hydrogen-5-sulphoisophthalate | sodium;3, 5-dicarboxybenzenesulfonate | Tox21_200715 | FT-0620776 | Kyselina 3, 5-dikarboxybenzensulfonova sodny [Czech] |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488200447
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200447
• Sonrisas canónicas: C1=C(C=C(C=C1C(=O)O)S(=O)(=O)[O-])C(=O)O.[Na+]
• IUPAC Name: sodium;3,5-dicarboxybenzenesulfonate
• InChIKey: YXTFRJVQOWZDPP-UHFFFAOYSA-M
• INCHI: 1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
• Isómeros SMILES: C1=C(C=C(C=C1C(=O)O)S(=O)(=O)[O-])C(=O)O.[Na+]
• WGK Alemania: 2
• RTECS: DB6030000
• PubChem CID: 23670844
• Peso molecular: 268.18
• Beilstein: 11407
• Reaxy-Rn: 4170770

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives
        • Level5 Sulfobenzoic acids
          • Level6 3-sulfobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Sulfobenzoic acids
• Direct Parent: 3-sulfobenzoic acids
• Alternative Parents: M-phthalic acid and derivatives Benzoic acids Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Dicarboxylic acids and derivatives Sulfonyls Organosulfonic acids Carboxylic acids Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-sulfobenzoic acid - Meta_phthalic_acid - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Dicarboxylic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organic sodium salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water.
• Punto de fusión (°C): 373-375°C
• Peso molecular: 268.180 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 267.965 Da
• Monoisotopic Mass: 267.965 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 377.000
• 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: 2

XLogP3

Referencias

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2. Hongyan Si, He Liu, Shibin Shang, Jie Song, Shengliang Liao, Dan Wang, Zhanqian Song.  (2015)  Preparation and properties of maleopimaric acid-based polyester polyol dispersion for two-component waterborne polyurethane coating.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2015.11.003]

3. Yiming Xiao, Haoran Chen, Xiaoyu Shen, Yuanyuan Li, Lei Zhang, Penggao Cheng, Huaiyuan Han, Na Tang.  (2024)  Construction of wide-temperature-range proton exchange membrane by regulating proton transfer channels based on phosphate-functionalized carbon nanotubes.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2024.123077]

4. Cuicui Li, Tongtong Gao, Wanzhen Wu, Xinpu Zhou, Shuyu Zhang, Guangpeng Ma, Xianfeng Guan, Shuang Wang.  (2025)  Enhanced proton conductivity of main/side chain bi-sulfonated polybenzimidazoles via embedment of fluorinated modified MOF-801 for vanadium redox flow batteries.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:39922162] [10.1016/j.jcis.2025.01.259]

5. Haiwei Liu, Pengfei Shan, Yingwen Lu, Xiaoyue Lian, Feng He, Jinxiang Xiao, Linan Qiu, Zhenghao Liu, Zuobin Gan, Qingshan Yan, Yupeng Qiu, Wenwen Lin, Qianxin Hao, Honglei Wang, Jianyu Su, Zhongyu Li, Zhihui Li.  (2024)  Heparin mimicking sulfonated polyester synergistically promotes bacterial Infected-Wound healing with ROS responsive cinnamaldehyde based prodrugs.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.153513]

6. Jie Wang, Jin Xu, Jiugang Yuan, Xuerong Fan.  (2024)  Hydrolysis rate and mechanism of water-dispersed polyesters with different sulfonate group contents in the cutinase-catalyzed system.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:39557254] [10.1016/j.ijbiomac.2024.137775]

7. Cuicui Li, Tongtong Gao, Wanzhen Wu, Xinpu Zhou, Shuyu Zhang, Guangpeng Ma, Xianfeng Guan, Shuang Wang.  (2024)  Low Permeability Membrane Regulated by Main/Side-Chain Bisulfonated Polybenzimidazole and CAU-10-H for Vanadium Redox Flow Batteries.  ACS Applied Energy Materials,      [PMID:] [10.1021/acsaem.4c01881]

8. Weiqin Xu, Xiangwen Li, Huahua Tang, Weixi Zhang, Jiao Li, Xu Feng, Dien Huang, Shenyi Liang, Yinli Dai, Haoyuan Xie, Wenting Liu, Shengrun Zheng.  (2025)  A scalable and robust MOF@PAN nanofibers with acid−base dual surface sites as an excellent catalyst for the cycloaddition of epoxides with CO2.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2025.117298]

9. Qi Zhang, Yuhao Wang, Jing Zhong, Xiuxiu Ren.  (2025)  Preparation and Characterization of MOF-Doped Sulfonated Polybenzimidazole Proton Exchange Membranes.  JOURNAL OF APPLIED POLYMER SCIENCE,      [PMID:] [10.1002/app.58118]