4-chloro-2-methanesulfonylbenzoic acid

• ChemBase ID: 12258
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: C(=O)(c1c(cc(cc1)Cl)S(=O)(=O)C)O
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C8H7ClO4S/c1-14(12,13)7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: VACSKKVZIVNUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methanesulfonylbenzoic acid
• IUPAC Traditional name: 4-chloro-2-methanesulfonylbenzoic acid
• Synonyms: 4-Chloro-2-(methylsulphonyl)benzoic acid; 4-Chloro-2-(methylsulfonyl)benzoic acid

Database IDs

• CAS Number: 142994-03-4
• MDL Number: MFCD04037924
• PubChem SID: 160975565
• PubChem CID: 2761055

CALCULATED PROPERTIES

• Acid pKa: 2.2940302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9623277
• LogD (pH = 7.4): -2.4429235
• Log P: 1.075182
• Molar Refractivity: 52.1226 cm^3
• Polarizability: 20.687204 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C; 194-196°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false