5-sulfobenzene-1,3-dicarboxylic acid

• ChemBase ID: 75334
• Molecular Formular: C8H6O7S
• Molecular Mass: 246.19404
• Monoisotopic Mass: 245.98342353
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(=O)O)C(=O)O)O
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)O)C(=O)O
• InChI: InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
• InChIKey: CARJPEPCULYFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfobenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-sulfobenzene-1,3-dicarboxylic acid
• Synonyms: 5-Sulphoisophthalic acid

Database IDs

• CAS Number: 22326-31-4
• MDL Number: MFCD00066788
• PubChem SID: 162040252
• PubChem CID: 80714

CALCULATED PROPERTIES

• Acid pKa: -2.8752944
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.294876
• LogD (pH = 7.4): -8.363471
• Log P: 0.46931836
• Molar Refractivity: 51.1929 cm^3
• Polarizability: 19.943953 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Corrosive