2-[4-(2,2-difluoroethanesulfonyl)phenyl]acetic acid

• ChemBase ID: 277164
• Molecular Formular: C10H10F2O4S
• Molecular Mass: 264.2458064
• Monoisotopic Mass: 264.02678624
• SMILES: S(=O)(=O)(CC(F)F)c1ccc(CC(=O)O)cc1
• Canonical SMILES: FC(CS(=O)(=O)c1ccc(cc1)CC(=O)O)F
• InChI: InChI=1S/C10H10F2O4S/c11-9(12)6-17(15,16)8-3-1-7(2-4-8)5-10(13)14/h1-4,9H,5-6H2,(H,13,14)
• InChIKey: JUYTVOCQTRYLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,2-difluoroethanesulfonyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(2,2-difluoroethanesulfonyl)phenyl]acetic acid
• Synonyms: 2-{4-[(2,2-difluoroethane)sulfonyl]phenyl}acetic acid

Database IDs

• MDL Number: MFCD12876713
• PubChem SID: 164333074
• PubChem CID: 54594523

CALCULATED PROPERTIES

• Acid pKa: 3.584464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8405136
• LogD (pH = 7.4): -2.2785704
• Log P: 1.0698276
• Molar Refractivity: 55.433 cm^3
• Polarizability: 22.06255 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.348

Product Information

• Purity: 95%