2-methanesulfonyl-1-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 10074
• Molecular Formular: C10H9F3O3S
• Molecular Mass: 266.2368696
• Monoisotopic Mass: 266.02244981
• SMILES: c1cc(cc(c1)C(=O)CS(=O)(=O)C)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)CS(=O)(=O)C
• InChI: InChI=1S/C10H9F3O3S/c1-17(15,16)6-9(14)7-3-2-4-8(5-7)10(11,12)13/h2-5H,6H2,1H3
• InChIKey: DKOAKSYPFZFHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-methanesulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 3-(Methylsulphonylacetyl)benzotrifluoride 97%; 2-Methylsulfonyl-1-(3-trifluoromethylphenyl)-ethanone

Database IDs

• CAS Number: 128306-96-7
• MDL Number: MFCD00665597
• PubChem SID: 160973381
• PubChem CID: 2775506

CALCULATED PROPERTIES

• Acid pKa: 3.961059
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26560378
• LogD (pH = 7.4): -1.4964874
• Log P: 1.2656667
• Molar Refractivity: 56.1594 cm^3
• Polarizability: 21.410437 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false