4-Sulfobenzoic Acid - ≥98% , CAS No.636-78-2

CAS: 636-78-2 Cat. No.: S694285 Molecular Weight: 202.19 EC Number: 861-634-9

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)O)S(=O)(=O)O
• IUPAC Name: 4-sulfobenzoic acid
• InChIKey: HWAQOZGATRIYQG-UHFFFAOYSA-N
• INCHI: 1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)S(=O)(=O)O
• Alternate CAS: 636-78-2,5399-63-3 (mono-potassium salt)
• MeSH Entry Terms: 4-sulfobenzoic acid;4-sulfobenzoic acid, calcium (2:1) salt;4-sulfobenzoic acid, magnesium (2:1) salt;4-sulfobenzoic acid, monoammonium salt;4-sulfobenzoic acid, monopotassium salt;4-sulfobenzoic acid, monosodium salt;4-sulfobenzoic acid, potassium salt;4
• Molecular Weight: 202.19

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: Benzoic acids Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Sulfonyls Organosulfonic acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-sulfobenzoic acid - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Benzoic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid - Benzoyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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: sulfobenzoic acid

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

• Sensitivity: Moisture sensitive
• Molecular Weight: 202.190 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 201.994 Da
• Monoisotopic Mass: 201.994 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 280.000
• 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