1-{4-[(difluoromethyl)sulfanyl]phenyl}ethan-1-one

• ChemBase ID: 276125
• Molecular Formular: C9H8F2OS
• Molecular Mass: 202.2210264
• Monoisotopic Mass: 202.02639232
• SMILES: C(Sc1ccc(C(=O)C)cc1)(F)F
• Canonical SMILES: FC(Sc1ccc(cc1)C(=O)C)F
• InChI: InChI=1S/C9H8F2OS/c1-6(12)7-2-4-8(5-3-7)13-9(10)11/h2-5,9H,1H3
• InChIKey: PJZYCTROGSSATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(difluoromethyl)sulfanyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(difluoromethyl)sulfanyl]phenyl}ethanone
• Synonyms: 1-{4-[(difluoromethyl)sulfanyl]phenyl}ethan-1-one

Database IDs

• MDL Number: MFCD19382047
• PubChem SID: 164332035
• PubChem CID: 12077332

CALCULATED PROPERTIES

• Acid pKa: 15.993359
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2186644
• LogD (pH = 7.4): 3.2186644
• Log P: 3.2186644
• Molar Refractivity: 49.3975 cm^3
• Polarizability: 18.43728 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.688

Product Information

• Purity: 95%