1-(4-chlorophenyl)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-en-1-one

• ChemBase ID: 86037
• Molecular Formular: C16H13ClO3S
• Molecular Mass: 320.79062
• Monoisotopic Mass: 320.02739296
• SMILES: s1c(c(C2OCCO2)cc1)/C=C/C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1sccc1C1OCCO1
• InChI: InChI=1S/C16H13ClO3S/c17-12-3-1-11(2-4-12)14(18)5-6-15-13(7-10-21-15)16-19-8-9-20-16/h1-7,10,16H,8-9H2
• InChIKey: PTGGSRHFJQGPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-en-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-en-1-one
• Synonyms: 1-(4-chlorophenyl)-3-[3-(1,3-dioxolan-2-yl)-2-thienyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00096838
• PubChem SID: 162073153
• PubChem CID: 5712437

CALCULATED PROPERTIES

• Acid pKa: 15.291498
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3904057
• LogD (pH = 7.4): 4.3904057
• Log P: 4.3904057
• Molar Refractivity: 83.9509 cm^3
• Polarizability: 32.05661 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true