Dimethyl-5-Sodium Sulfoisophthalate - ≥98% , CAS No.3965-55-7

CAS: 3965-55-7 Cat. No.: D101418 Molecular Weight: 296.23 EC Number: 223-578-8

GRADE & PURITY ≥98%

Synonyms

SIPM | Dimethyl 5-sulfoisophthalate sodium salt | SCHEMBL260648 | 5-Sulfoisophthalic acid, dimethyl ester, sodium salt | Sodium Dimethyl 5-Sulfoisophthalate | 3,5-Bis-(methoxykarbonyl)benzensulfonan sodny [Czech] | EC 223-578-8 | 3,5-Bis-methylkarboxy-ben

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

SIPM | Dimethyl 5-sulfoisophthalate sodium salt | SCHEMBL260648 | 5-Sulfoisophthalic acid, dimethyl ester, sodium salt | Sodium Dimethyl 5-Sulfoisophthalate | 3, 5-Bis-(methoxykarbonyl)benzensulfonan sodny [Czech] | EC 223-578-8 | 3, 5-Bis-methylkarboxy-ben

Specifications & Purity

≥98%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200486
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200486
• Canonical Smiles: COC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC.[Na+]
• IUPAC Name: sodium;3,5-bis(methoxycarbonyl)benzenesulfonate
• InChIKey: LLHSEQCZSNZLRI-UHFFFAOYSA-M
• INCHI: 1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
• Isomeric SMILES: COC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC.[Na+]
• WGK Germany: 3
• RTECS: DB5044550
• Molecular Weight: 296.23
• Reaxy-Rn: 8736232
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8736232&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 m-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: m-Phthalate esters
• Alternative Parents: M-phthalic acid and derivatives Benzoic acid esters Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Dicarboxylic acids and derivatives Sulfonyls Organosulfonic acids Methyl esters Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Dicarboxylic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Methyl ester - Carboxylic acid ester - Organic alkali metal salt - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organic sodium salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
• 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

Chemical and Physical Properties

• Solubility: Soluble in water; Very slightly soluble in Methanol
• Melt Point(°C): 300°C
• Molecular Weight: 296.230 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 295.997 Da
• Monoisotopic Mass: 295.997 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 404.000
• 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

References

1. Wenxia Fan, Ani Wang, Lei Wang, Xin Jiang, Zhenzhen Xue, Jinhua Li, Guoming Wang.  (2023)  Hollow Carbon Nanopillar Arrays Encapsulated with Pd–Cu Alloy Nanoparticles for the Oxygen Evolution Reaction.  ACS Applied Materials & Interfaces,      [PMID:36854095] [10.1021/acsami.2c21847]

2. Zhiwei Zhao, Renchan Lei, Yizhe Zhang, Tingting Cai, Bing Han.  (2022)  Defect controlled MOF-808 for seawater uranium capture with high capacity and selectivity.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2022.120514]

3. Guohai Yang, Daqing Zhang, Gen Zhu, Tingrong Zhou, Manting Song, Lulu Qu, Kecai Xiong, Haitao Li.  (2020)  A Sm-MOF/GO nanocomposite membrane for efficient organic dye removal from wastewater.  RSC Advances,  10  (14): (8540-8547).  [PMID:35497862] [10.1039/D0RA01110J]

4. Pan Deng, Lin Chen, Zi-Jie Cao, Yue Li, Guan-Qi Zheng, Yu-Zhong Wang, Xiu-Li Wang.  (2025)  Bioinspired Dual-Stimulus-Responsive Macromolecular Engineering Enables Chemically Recyclable, High-Performance and Fire-Retardant Plastic.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.5c00753]

5. Jia-Ming Song, Xue-Shuai Wang, Jun-Yu Li, Yi Liu, Liu-Chun Zheng.  (2025)  Structure–property relationships of ionic poly(ethylene terephthalate) (PET): effect of ion content and species.  Polymer Chemistry,  16  (10): (1197-1207).  [PMID:] [10.1039/D4PY01482K]