1-(4-difluoromethanesulfonylphenyl)ethan-1-one

• ChemBase ID: 276224
• Molecular Formular: C9H8F2O3S
• Molecular Mass: 234.2198264
• Monoisotopic Mass: 234.01622156
• SMILES: S(=O)(=O)(C(F)F)c1ccc(C(=O)C)cc1
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)C(=O)C)F
• InChI: InChI=1S/C9H8F2O3S/c1-6(12)7-2-4-8(5-3-7)15(13,14)9(10)11/h2-5,9H,1H3
• InChIKey: WPQBHUGZFGZJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-difluoromethanesulfonylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-difluoromethanesulfonylphenyl)ethanone
• Synonyms: 1-[4-(difluoromethane)sulfonylphenyl]ethan-1-one

Database IDs

• MDL Number: MFCD13188404
• PubChem SID: 164332134
• PubChem CID: 15029609

CALCULATED PROPERTIES

• Acid pKa: 15.564594
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9697632
• LogD (pH = 7.4): 1.9697632
• Log P: 1.9697632
• Molar Refractivity: 50.2456 cm^3
• Polarizability: 19.69512 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.304

Product Information

• Purity: 95%