3-(5-chlorothiophen-2-yl)-1-(3-fluorophenyl)prop-2-en-1-one

• ChemBase ID: 96465
• Molecular Formular: C13H8ClFOS
• Molecular Mass: 266.7184232
• Monoisotopic Mass: 265.99684178
• SMILES: s1c(ccc1/C=C/C(=O)c1cc(ccc1)F)Cl
• Canonical SMILES: Fc1cccc(c1)C(=O)/C=C/c1ccc(s1)Cl
• InChI: InChI=1S/C13H8ClFOS/c14-13-7-5-11(17-13)4-6-12(16)9-2-1-3-10(15)8-9/h1-8H
• InChIKey: HQHCIXIVEMIPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chlorothiophen-2-yl)-1-(3-fluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(5-chlorothiophen-2-yl)-1-(3-fluorophenyl)prop-2-en-1-one
• Synonyms: 3-(5-chloro-2-thienyl)-1-(3-fluorophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00098435
• PubChem SID: 162083114
• PubChem CID: 5709478

CALCULATED PROPERTIES

• Acid pKa: 15.327231
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.715949
• LogD (pH = 7.4): 4.715949
• Log P: 4.715949
• Molar Refractivity: 67.948 cm^3
• Polarizability: 25.606297 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true