4-(benzenesulfonyl)benzoic acid

• ChemBase ID: 67554
• Molecular Formular: C13H10O4S
• Molecular Mass: 262.2811
• Monoisotopic Mass: 262.0299798
• SMILES: C(=O)(c1ccc(cc1)S(=O)(=O)c1ccccc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H10O4S/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H,(H,14,15)
• InChIKey: PKXDNBNSQBZKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(benzenesulfonyl)benzoic acid
• Synonyms: 4-Benzenesulfonylbenzoic acid; 4-(benzenesulfonyl)benzoic acid

Database IDs

• CAS Number: 5361-54-6
• MDL Number: MFCD00568775
• PubChem SID: 162033289
• PubChem CID: 79322

CALCULATED PROPERTIES

• Acid pKa: 3.5461905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63843757
• LogD (pH = 7.4): -0.7754062
• Log P: 2.5856633
• Molar Refractivity: 66.8464 cm^3
• Polarizability: 26.722744 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.562

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%