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

• ChemBase ID: 10156
• Molecular Formular: C10H9F3O3S
• Molecular Mass: 266.2368696
• Monoisotopic Mass: 266.02244981
• SMILES: S(=O)(=O)(CC(=O)c1ccccc1C(F)(F)F)C
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)CS(=O)(=O)C
• InChI: InChI=1S/C10H9F3O3S/c1-17(15,16)6-9(14)7-4-2-3-5-8(7)10(11,12)13/h2-5H,6H2,1H3
• InChIKey: SCGOBFQQPDHVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 387350-34-7
• MDL Number: MFCD01941307
• PubChem SID: 160973463
• PubChem CID: 2775503

CALCULATED PROPERTIES

• Acid pKa: 3.940517
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2846339
• LogD (pH = 7.4): -1.5007223
• Log P: 1.2656667
• Molar Refractivity: 56.1594 cm^3
• Polarizability: 21.411467 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false