2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-(4-fluorophenyl)acetamide

• ChemBase ID: 279423
• Molecular Formular: C12H11ClFNO3S
• Molecular Mass: 303.7370432
• Monoisotopic Mass: 303.01322012
• SMILES: S1(=O)(=O)CC(C=C1)N(C(=O)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1)F)C1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H11ClFNO3S/c13-7-12(16)15(10-3-1-9(14)2-4-10)11-5-6-19(17,18)8-11/h1-6,11H,7-8H2
• InChIKey: WTGCGIBZJUIOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(4-fluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(4-fluorophenyl)acetamide
• Synonyms: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)-N-(4-fluorophenyl)acetamide

Database IDs

• MDL Number: MFCD01123446
• PubChem SID: 164335333
• PubChem CID: 16642940

CALCULATED PROPERTIES

• Acid pKa: 14.652012
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8513164
• LogD (pH = 7.4): 0.85131633
• Log P: 0.8513164
• Molar Refractivity: 69.4676 cm^3
• Polarizability: 27.434258 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.633

Product Information

• Purity: 95%