1-(4-fluorophenyl)-3-(phenylsulfanyl)propan-1-one

• ChemBase ID: 265709
• Molecular Formular: C15H13FOS
• Molecular Mass: 260.3265232
• Monoisotopic Mass: 260.06711426
• SMILES: C(=O)(c1ccc(cc1)F)CCSc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCSc1ccccc1
• InChI: InChI=1S/C15H13FOS/c16-13-8-6-12(7-9-13)15(17)10-11-18-14-4-2-1-3-5-14/h1-9H,10-11H2
• InChIKey: JXGYIOZHOOHRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(phenylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(phenylsulfanyl)propan-1-one
• Synonyms: 1-(4-fluorophenyl)-3-(phenylsulfanyl)propan-1-one

Database IDs

• MDL Number: MFCD12059003
• PubChem SID: 164321619
• PubChem CID: 43793995

CALCULATED PROPERTIES

• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.804163
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.109622
• LogD (pH = 7.4): 4.109622
• Log P: 4.109622
• Molar Refractivity: 73.6836 cm^3
• Polarizability: 28.189732 Å^3

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 4.207

Product Information

• Purity: 95%