2-sulfobenzoic acid

• ChemBase ID: 90733
• Molecular Formular: C7H6O5S
• Molecular Mass: 202.18454
• Monoisotopic Mass: 201.99359429
• SMILES: OC(=O)c1c(cccc1)S(=O)(=O)O
• Canonical SMILES: OC(=O)c1ccccc1S(=O)(=O)O
• InChI: InChI=1S/C7H6O5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
• InChIKey: ZMPRRFPMMJQXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfobenzoic acid
• IUPAC Traditional name: benzoic acid, 2-sulfo-
• Synonyms: 2-Carboxybenzenesulphonic acid; 2-Sulphobenzoic acid; SBA; o-SULFOBENZOIC ACID; 2-Sulfobenzoic acid

Database IDs

• CAS Number: 632-25-7
• EC Number: 211-176-5
• MDL Number: MFCD00007479
• PubChem SID: 162077473
• PubChem CID: 12438

CALCULATED PROPERTIES

• Acid pKa: -2.6716342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9256754
• LogD (pH = 7.4): -5.0245905
• Log P: 0.81173545
• Molar Refractivity: 43.9367 cm^3
• Polarizability: 17.431236 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Harmful/Irritant

Product Information

• Purity: ~97%; 95+%

DETAILS

MP Biomedicals - 02152089

Purity: ~97%