1-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanyl]propan-1-one

• ChemBase ID: 278749
• Molecular Formular: C15H12F2OS
• Molecular Mass: 278.3169864
• Monoisotopic Mass: 278.05769244
• SMILES: C(=O)(c1ccc(cc1)F)CCSc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)SCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H12F2OS/c16-12-3-1-11(2-4-12)15(18)9-10-19-14-7-5-13(17)6-8-14/h1-8H,9-10H2
• InChIKey: LWHRFLYQNNEMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanyl]propan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanyl]propan-1-one
• Synonyms: 1-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanyl]propan-1-one

Database IDs

• MDL Number: MFCD03934777
• PubChem SID: 164334659
• PubChem CID: 3654940

CALCULATED PROPERTIES

• Acid pKa: 15.804162
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.252324
• LogD (pH = 7.4): 4.252324
• Log P: 4.252324
• Molar Refractivity: 73.9 cm^3
• Polarizability: 27.869028 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.406

Product Information

• Purity: 95%