2-hydroxy-5-sulfobenzoic acid

• ChemBase ID: 108500
• Molecular Formular: C7H6O6S
• Molecular Mass: 218.18394
• Monoisotopic Mass: 217.98850891
• SMILES: OC(=O)c1c(O)ccc(c1)S(=O)(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)S(=O)(=O)O
• InChI: InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)
• InChIKey: YCPXWRQRBFJBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-sulfobenzoic acid
• IUPAC Traditional name: 2-hydroxy-5-sulfobenzoic acid; sulfosalicylic acid
• Synonyms: 5-Sulfosalicylic acid; SULFOSALICYLIC ACID

Database IDs

• CAS Number: 97-05-2
• EC Number: 202-555-6
• PubChem SID: 162095524
• PubChem CID: 7322
• CHEMBL: 229241
• Chemspider ID: 7046
• KEGG ID: C16199
• Unique Ingredient Identifier: L8XED79U3U
• Wikipedia Title: 5-Sulfosalicylic_acid

CALCULATED PROPERTIES

• Acid pKa: -2.807251
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.012149
• LogD (pH = 7.4): -4.7240524
• Log P: 1.1581701
• Molar Refractivity: 45.9176 cm^3
• Polarizability: 18.127308 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true