2,2,2-trifluoro-1-(4-sulfanylphenyl)ethan-1-one

• ChemBase ID: 98832
• Molecular Formular: C8H5F3OS
• Molecular Mass: 206.1849096
• Monoisotopic Mass: 206.00132044
• SMILES: O=C(c1ccc(cc1)S)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)S
• InChI: InChI=1S/C8H5F3OS/c9-8(10,11)7(12)5-1-3-6(13)4-2-5/h1-4,13H
• InChIKey: KHVYFEZEKOHGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-sulfanylphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-sulfanylphenyl)ethanone
• Synonyms: 1-(4-Thiophenyl)-2,2,2-trifluoroethan-1-one; 4-(Trifluoroacetyl)thiophenol

Database IDs

• PubChem SID: 162105180
• PubChem CID: 13119841

CALCULATED PROPERTIES

• Acid pKa: 4.962601
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1611538
• LogD (pH = 7.4): 1.3689957
• Log P: 2.7564292
• Molar Refractivity: 45.4808 cm^3
• Polarizability: 16.48586 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench