(4-difluoromethanesulfonylphenyl)methyl acetate

• ChemBase ID: 266196
• Molecular Formular: C10H10F2O4S
• Molecular Mass: 264.2458064
• Monoisotopic Mass: 264.02678624
• SMILES: S(=O)(=O)(C(F)F)c1ccc(COC(=O)C)cc1
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)COC(=O)C)F
• InChI: InChI=1S/C10H10F2O4S/c1-7(13)16-6-8-2-4-9(5-3-8)17(14,15)10(11)12/h2-5,10H,6H2,1H3
• InChIKey: AOAKJAHFSVUNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-difluoromethanesulfonylphenyl)methyl acetate
• IUPAC Traditional name: (4-difluoromethanesulfonylphenyl)methyl acetate
• Synonyms: [4-(difluoromethane)sulfonylphenyl]methyl acetate

Database IDs

• MDL Number: MFCD15209612
• PubChem SID: 164322106
• PubChem CID: 47002619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0858912
• LogD (pH = 7.4): 2.0858912
• Log P: 2.0858912
• Molar Refractivity: 55.8102 cm^3
• Polarizability: 22.28707 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.265

Product Information

• Purity: 95%