4-phenylmethanesulfonylbenzoic acid

• ChemBase ID: 278747
• Molecular Formular: C14H12O4S
• Molecular Mass: 276.30768
• Monoisotopic Mass: 276.04562986
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C14H12O4S/c15-14(16)12-6-8-13(9-7-12)19(17,18)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
• InChIKey: PCISPSYBKMGNFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylmethanesulfonylbenzoic acid
• IUPAC Traditional name: 4-phenylmethanesulfonylbenzoic acid
• Synonyms: 4-(phenylmethane)sulfonylbenzoic acid

Database IDs

• MDL Number: MFCD09942638
• PubChem SID: 164334657
• PubChem CID: 3239622

CALCULATED PROPERTIES

• Acid pKa: 3.5394826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39411387
• LogD (pH = 7.4): -1.0154145
• Log P: 2.3477995
• Molar Refractivity: 71.8474 cm^3
• Polarizability: 28.236897 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%