4-(4-sulfophenyl)benzene-1-sulfonic acid

• ChemBase ID: 87178
• Molecular Formular: C12H10O6S2
• Molecular Mass: 314.3342
• Monoisotopic Mass: 313.99188004
• SMILES: S(=O)(=O)(c1ccc(cc1)c1ccc(cc1)S(=O)(=O)O)O
• Canonical SMILES: OS(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C12H10O6S2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)
• InChIKey: ABSXMLODUTXQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-sulfophenyl)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-(4-sulfophenyl)benzenesulfonic acid
• Synonyms: 4,4'-Biphenyldisulphonic acid 98%

Database IDs

• CAS Number: 5314-37-4
• MDL Number: MFCD00035762
• PubChem SID: 162074294
• PubChem CID: 79202

CALCULATED PROPERTIES

• Acid pKa: -2.559055
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7705078
• LogD (pH = 7.4): -2.7705128
• Log P: 1.9822847
• Molar Refractivity: 72.4392 cm^3
• Polarizability: 30.477888 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true