3-(chlorosulfonyl)-4,5-difluorobenzoic acid

• ChemBase ID: 238308
• Molecular Formular: C7H3ClF2O4S
• Molecular Mass: 256.6111264
• Monoisotopic Mass: 255.9408637
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C(=O)O)F)F)Cl
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C7H3ClF2O4S/c8-15(13,14)5-2-3(7(11)12)1-4(9)6(5)10/h1-2H,(H,11,12)
• InChIKey: LYRVUABWLWZHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-4,5-difluorobenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-4,5-difluorobenzoic acid
• Synonyms: 3-(chlorosulfonyl)-4,5-difluorobenzoic acid

Database IDs

• MDL Number: MFCD09043134
• PubChem SID: 164294218
• PubChem CID: 16770844

CALCULATED PROPERTIES

• Acid pKa: 3.6088424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.02429148
• LogD (pH = 7.4): -1.4773978
• Log P: 1.8625356
• Molar Refractivity: 47.9412 cm^3
• Polarizability: 18.638506 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.261

Product Information

• Purity: 95%