4-(4-chlorophenyl)-3-(thiophen-2-yl)-2,5-dihydrofuran-2-one

• ChemBase ID: 233056
• Molecular Formular: C14H9ClO2S
• Molecular Mass: 276.73806
• Monoisotopic Mass: 276.00117821
• SMILES: C1(=C(COC1=O)c1ccc(cc1)Cl)c1sccc1
• Canonical SMILES: Clc1ccc(cc1)C1=C(C(=O)OC1)c1cccs1
• InChI: InChI=1S/C14H9ClO2S/c15-10-5-3-9(4-6-10)11-8-17-14(16)13(11)12-2-1-7-18-12/h1-7H,8H2
• InChIKey: DLJSREJYSFGHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-3-(thiophen-2-yl)-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-3-(thiophen-2-yl)-5H-furan-2-one
• Synonyms: 4-(4-chlorophenyl)-3-thien-2-ylfuran-2(5H)-one

Database IDs

• MDL Number: MFCD06654982
• PubChem SID: 164288966
• PubChem CID: 3571206

CALCULATED PROPERTIES

• Acid pKa: 14.893781
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.237528
• LogD (pH = 7.4): 4.237528
• Log P: 4.237528
• Molar Refractivity: 71.7712 cm^3
• Polarizability: 27.757153 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 3.998

Product Information

• Purity: 95%