4-Sulfophthalic acid trisodium salt - technical grade , CAS No.3325-08-4

CAS: 3325-08-4 Cat. No.: S476816 Molecular Weight: 312.14 EC Number: 608-849-4 PubChem CID: 13685749

GRADE & PURITY Technical grade

Synonyms

Sodium 4-sulfonatophthalate | 4-Sulfophthalic acid trisodium salt | 4-SULFOPHTHALIC ACID, TRISODIUM SALT | J-019111 | DTXSID00546731 | 4-Sulfophthalic acid,trisodium salt | trisodium;4-sulfonatophthalate | 4-Sulfophthalic acid trisodium salt, technical gr

Storage

Room temperature

Overview

Description

4-Sulfophthalic acid trisodium salt is formed as byproduct during the preparation of D&C Yellow No.10.4-Sulfophthalic acid trisodium salt has been used in the preparative separation of 3- and 4-sulfophthalic acid from a mixture by high-speed counter-current chromatography.

Specifications

Synonyms

Sodium 4-sulfonatophthalate | 4-Sulfophthalic acid trisodium salt | 4-SULFOPHTHALIC ACID, TRISODIUM SALT | J-019111 | DTXSID00546731 | 4-Sulfophthalic acid, trisodium salt | trisodium;4-sulfonatophthalate | 4-Sulfophthalic acid trisodium salt, technical gr

Specifications & Purity

technical grade

Storage

Room temperature

Grade

Technical grade

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
• IUPAC Name: trisodium;4-sulfonatophthalate
• InChIKey: IWFDIIDATFUMQH-UHFFFAOYSA-K
• INCHI: 1S/C8H6O7S.3Na/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);;;/q;3*+1/p-3
• Isomeric SMILES: C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
• PubChem CID: 13685749
• Molecular Weight: 312.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives
        • Level5 Sulfobenzoic acids
          • Level6 4-sulfobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Sulfobenzoic acids
• Direct Parent: 4-sulfobenzoic acids
• Alternative Parents: 3-sulfobenzoic acids Benzoic acids Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Sulfonyls Organosulfonic acids Carboxylic acid salts Carboxylic acids Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-sulfobenzoic acid - 4-sulfobenzoic acid - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carboxylic acid salt - Carboxylic acid - Carboxylic acid derivative - Organic alkali metal salt - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organic salt - Organic sodium salt - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 4-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

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 312.140 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 311.929 Da
• Monoisotopic Mass: 311.929 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 369.000
• 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: 4

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