2-chloro-6-methanesulfonylbenzoic acid

• ChemBase ID: 247239
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1c(C(=O)O)c(Cl)ccc1)C
• Canonical SMILES: OC(=O)c1c(Cl)cccc1S(=O)(=O)C
• InChI: InChI=1S/C8H7ClO4S/c1-14(12,13)6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: MPTKGIVXPPZDLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2-chloro-6-methanesulfonylbenzoic acid
• Synonyms: 2-chloro-6-methanesulfonylbenzoic acid

Database IDs

• PubChem SID: 164303149
• PubChem CID: 19978797

CALCULATED PROPERTIES

• Acid pKa: 1.2861918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3726583
• LogD (pH = 7.4): -2.4531565
• Log P: 1.075182
• Molar Refractivity: 52.1226 cm^3
• Polarizability: 20.700834 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.8

Product Information

• Purity: 95%