2,2,2-trifluoro-1-[(4-methylphenyl)sulfanyl]ethan-1-one

• ChemBase ID: 96821
• Molecular Formular: C9H7F3OS
• Molecular Mass: 220.2114896
• Monoisotopic Mass: 220.0169705
• SMILES: S(c1ccc(cc1)C)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Sc1ccc(cc1)C
• InChI: InChI=1S/C9H7F3OS/c1-6-2-4-7(5-3-6)14-8(13)9(10,11)12/h2-5H,1H3
• InChIKey: UTLCXQRJYGDYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[(4-methylphenyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[(4-methylphenyl)sulfanyl]ethanone
• Synonyms: S-(Trifluoroacetyl)-4-mercaptotoluene; S-(4-Methylphenyl) trifluoroethanethioate; 4-[(Trifluoroacetyl)thio]toluene 97%

Database IDs

• CAS Number: 75072-07-0
• MDL Number: MFCD03425987
• PubChem SID: 162083467
• PubChem CID: 2782430

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7008114
• LogD (pH = 7.4): 3.7008114
• Log P: 3.7008114
• Molar Refractivity: 49.6851 cm^3
• Polarizability: 18.264034 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant