2-methanesulfonyl-1-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 10155
• Molecular Formular: C10H9F3O3S
• Molecular Mass: 266.2368696
• Monoisotopic Mass: 266.02244981
• SMILES: S(=O)(=O)(CC(=O)c1ccc(cc1)C(F)(F)F)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)CS(=O)(=O)C
• InChI: InChI=1S/C10H9F3O3S/c1-17(15,16)6-9(14)7-2-4-8(5-3-7)10(11,12)13/h2-5H,6H2,1H3
• InChIKey: RFYXRUBKCQDSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-methanesulfonyl-1-[4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-Methylsulfonyl-1-(4-trifluoromethylphenyl)-ethanone; 4-(Methylsulphonylacetyl)benzotrifluoride

Database IDs

• CAS Number: 386715-52-2
• MDL Number: MFCD01941309
• PubChem SID: 160973462
• PubChem CID: 2775509

CALCULATED PROPERTIES

• Acid pKa: 3.9660537
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2609744
• LogD (pH = 7.4): -1.4954336
• Log P: 1.2656667
• Molar Refractivity: 56.1594 cm^3
• Polarizability: 21.410301 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false