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

• ChemBase ID: 279589
• Molecular Formular: C10H9F3O3S
• Molecular Mass: 266.2368696
• Monoisotopic Mass: 266.02244981
• SMILES: S(=O)(=O)(CC(F)(F)F)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C10H9F3O3S/c1-7(14)8-2-4-9(5-3-8)17(15,16)6-10(11,12)13/h2-5H,6H2,1H3
• InChIKey: SREAQPREDDJRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441576
• PubChem SID: 164335499
• PubChem CID: 54595336

CALCULATED PROPERTIES

• Acid pKa: 13.363285
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4784874
• LogD (pH = 7.4): 1.4784869
• Log P: 1.4784874
• Molar Refractivity: 55.4179 cm^3
• Polarizability: 21.392687 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.151

Product Information

• Purity: 95%