1-[4-(2,2-difluoroethanesulfonyl)phenyl]ethan-1-one

• ChemBase ID: 279590
• Molecular Formular: C10H10F2O3S
• Molecular Mass: 248.2464064
• Monoisotopic Mass: 248.03187162
• SMILES: S(=O)(=O)(CC(F)F)c1ccc(C(=O)C)cc1
• Canonical SMILES: FC(CS(=O)(=O)c1ccc(cc1)C(=O)C)F
• InChI: InChI=1S/C10H10F2O3S/c1-7(13)8-2-4-9(5-3-8)16(14,15)6-10(11)12/h2-5,10H,6H2,1H3
• InChIKey: SUHSCSXTBSWBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,2-difluoroethanesulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2,2-difluoroethanesulfonyl)phenyl]ethanone
• Synonyms: 1-{4-[(2,2-difluoroethane)sulfonyl]phenyl}ethan-1-one

Database IDs

• MDL Number: MFCD20441577
• PubChem SID: 164335500
• PubChem CID: 54595337

CALCULATED PROPERTIES

• Acid pKa: 15.332429
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98972684
• LogD (pH = 7.4): 0.98972684
• Log P: 0.98972684
• Molar Refractivity: 54.5282 cm^3
• Polarizability: 21.498724 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.933

Product Information

• Purity: 95%