1-(4-fluorophenyl)-3-[(tetrachloropyridin-4-yl)sulfanyl]prop-2-en-1-one

• ChemBase ID: 95999
• Molecular Formular: C14H6Cl4FNOS
• Molecular Mass: 397.0789432
• Monoisotopic Mass: 394.89082376
• SMILES: n1c(c(c(c(c1Cl)Cl)S/C=C/C(=O)c1ccc(cc1)F)Cl)Cl
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/Sc1c(Cl)c(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C14H6Cl4FNOS/c15-10-12(11(16)14(18)20-13(10)17)22-6-5-9(21)7-1-3-8(19)4-2-7/h1-6H
• InChIKey: KNMJBZZTSLGPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-[(tetrachloropyridin-4-yl)sulfanyl]prop-2-en-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-[(tetrachloropyridin-4-yl)sulfanyl]prop-2-en-1-one
• Synonyms: 1-(4-fluorophenyl)-3-[(2,3,5,6-tetrachloro-4-pyridyl)thio]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00179277
• PubChem SID: 162082648
• PubChem CID: 5709296

CALCULATED PROPERTIES

• Acid pKa: 14.953236
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6800385
• LogD (pH = 7.4): 5.6800385
• Log P: 5.6800385
• Molar Refractivity: 93.2841 cm^3
• Polarizability: 34.99708 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false