1-{3-[(trifluoromethyl)sulfanyl]phenyl}ethan-1-one

• ChemBase ID: 9880
• Molecular Formular: C9H7F3OS
• Molecular Mass: 220.2114896
• Monoisotopic Mass: 220.0169705
• SMILES: c1cc(cc(c1)C(=O)C)SC(F)(F)F
• Canonical SMILES: CC(=O)c1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C9H7F3OS/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12/h2-5H,1H3
• InChIKey: UKKYMJZZMADIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(trifluoromethyl)sulfanyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(trifluoromethyl)sulfanyl]phenyl}ethanone
• Synonyms: 3'-(Trifluoromethylthio)acetophenone; 3'-(Trifluoromethylthio)acetophenone 98%

Database IDs

• CAS Number: 56773-33-2
• MDL Number: MFCD00236331
• PubChem SID: 160973187
• PubChem CID: 2777838

CALCULATED PROPERTIES

• Acid pKa: 15.9378
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4996195
• LogD (pH = 7.4): 3.4996195
• Log P: 3.4996195
• Molar Refractivity: 49.4463 cm^3
• Polarizability: 18.301884 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false