4-difluoromethanesulfonylbenzoic acid

• ChemBase ID: 234105
• Molecular Formular: C8H6F2O4S
• Molecular Mass: 236.1926464
• Monoisotopic Mass: 235.99548611
• SMILES: S(=O)(=O)(C(F)F)c1ccc(C(=O)O)cc1
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)C(=O)O)F
• InChI: InChI=1S/C8H6F2O4S/c9-8(10)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)
• InChIKey: BFPZRESURWVHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-difluoromethanesulfonylbenzoic acid
• IUPAC Traditional name: 4-difluoromethanesulfonylbenzoic acid
• Synonyms: 4-[(difluoromethyl)sulfonyl]benzoic acid

Database IDs

• CAS Number: 4837-22-3
• MDL Number: MFCD00766762
• PubChem SID: 164290015
• PubChem CID: 3272870

CALCULATED PROPERTIES

• Acid pKa: 3.4552891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03508328
• LogD (pH = 7.4): -1.3185642
• Log P: 2.0696986
• Molar Refractivity: 47.099 cm^3
• Polarizability: 18.457355 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%