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

• ChemBase ID: 83752
• Molecular Formular: C14H6Cl5NOS
• Molecular Mass: 413.53354
• Monoisotopic Mass: 410.86127322
• SMILES: n1c(c(c(c(c1Cl)Cl)S/C=C/C(=O)c1ccc(cc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/Sc1c(Cl)c(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C14H6Cl5NOS/c15-8-3-1-7(2-4-8)9(21)5-6-22-12-10(16)13(18)20-14(19)11(12)17/h1-6H
• InChIKey: KVQXSYNQTRCZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179495
• PubChem SID: 162070869
• PubChem CID: 5709310

CALCULATED PROPERTIES

• Acid pKa: 14.859392
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1413813
• LogD (pH = 7.4): 6.1413813
• Log P: 6.1413813
• Molar Refractivity: 97.8725 cm^3
• Polarizability: 37.166332 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false