4-(difluoromethanesulfonylmethyl)benzoic acid

• ChemBase ID: 280824
• Molecular Formular: C9H8F2O4S
• Molecular Mass: 250.2192264
• Monoisotopic Mass: 250.01113618
• SMILES: S(=O)(=O)(C(F)F)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: FC(S(=O)(=O)Cc1ccc(cc1)C(=O)O)F
• InChI: InChI=1S/C9H8F2O4S/c10-9(11)16(14,15)5-6-1-3-7(4-2-6)8(12)13/h1-4,9H,5H2,(H,12,13)
• InChIKey: YZOQZTRSAIFSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethanesulfonylmethyl)benzoic acid
• IUPAC Traditional name: 4-(difluoromethanesulfonylmethyl)benzoic acid
• Synonyms: 4-{[(difluoromethyl)sulfonyl]methyl}benzoic acid

Database IDs

• MDL Number: MFCD09863841
• PubChem SID: 180666355
• PubChem CID: 25324524

CALCULATED PROPERTIES

• Acid pKa: 4.065047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3846947
• LogD (pH = 7.4): -1.2887461
• Log P: 1.8318348
• Molar Refractivity: 52.1 cm^3
• Polarizability: 20.277506 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%