1-(4-difluoromethanesulfonyl-3-methoxyphenyl)ethan-1-one

• ChemBase ID: 265815
• Molecular Formular: C10H10F2O4S
• Molecular Mass: 264.2458064
• Monoisotopic Mass: 264.02678624
• SMILES: S(=O)(=O)(c1c(cc(C(=O)C)cc1)OC)C(F)F
• Canonical SMILES: COc1cc(ccc1S(=O)(=O)C(F)F)C(=O)C
• InChI: InChI=1S/C10H10F2O4S/c1-6(13)7-3-4-9(8(5-7)16-2)17(14,15)10(11)12/h3-5,10H,1-2H3
• InChIKey: ZKDJXUXDVGZLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-difluoromethanesulfonyl-3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-difluoromethanesulfonyl-3-methoxyphenyl)ethanone
• Synonyms: 1-[4-(difluoromethane)sulfonyl-3-methoxyphenyl]ethan-1-one

Database IDs

• MDL Number: MFCD14705857
• PubChem SID: 164321725
• PubChem CID: 47002524

CALCULATED PROPERTIES

• Acid pKa: 15.444141
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8120918
• LogD (pH = 7.4): 1.8120918
• Log P: 1.8120918
• Molar Refractivity: 56.7088 cm^3
• Polarizability: 22.262339 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.981

Product Information

• Purity: 95%