3-(2,2-difluoroethanesulfonyl)benzoic acid

• ChemBase ID: 272681
• Molecular Formular: C9H8F2O4S
• Molecular Mass: 250.2192264
• Monoisotopic Mass: 250.01113618
• SMILES: S(=O)(=O)(CC(F)F)c1cc(C(=O)O)ccc1
• Canonical SMILES: FC(CS(=O)(=O)c1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C9H8F2O4S/c10-8(11)5-16(14,15)7-3-1-2-6(4-7)9(12)13/h1-4,8H,5H2,(H,12,13)
• InChIKey: PINZJDNWHFOLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-difluoroethanesulfonyl)benzoic acid
• IUPAC Traditional name: 3-(2,2-difluoroethanesulfonyl)benzoic acid
• Synonyms: 3-[(2,2-difluoroethane)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD12768660
• PubChem SID: 164328591
• PubChem CID: 50990510

CALCULATED PROPERTIES

• Acid pKa: 3.768941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.642536
• LogD (pH = 7.4): -2.1867087
• Log P: 1.0896622
• Molar Refractivity: 51.3816 cm^3
• Polarizability: 20.24452 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%