2-[(4-chlorophenyl)methanesulfonyl]benzoic acid

• ChemBase ID: 60237
• Molecular Formular: C14H11ClO4S
• Molecular Mass: 310.75274
• Monoisotopic Mass: 310.00665751
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CS(=O)(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H11ClO4S/c15-11-7-5-10(6-8-11)9-20(18,19)13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: DBAOINFLAUOXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methanesulfonyl]benzoic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)methanesulfonyl]benzoic acid
• Synonyms: 2-[(4-Chlorobenzyl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD09905256
• PubChem SID: 162025978
• PubChem CID: 20983894

CALCULATED PROPERTIES

• Acid pKa: 2.2867436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09058815
• LogD (pH = 7.4): -0.5664479
• Log P: 2.9518442
• Molar Refractivity: 76.6522 cm^3
• Polarizability: 30.147827 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false