2-chloro-N-[4-(4-fluorobenzenesulfonyl)phenyl]acetamide

• ChemBase ID: 260675
• Molecular Formular: C14H11ClFNO3S
• Molecular Mass: 327.7584432
• Monoisotopic Mass: 327.01322012
• SMILES: S(=O)(=O)(c1ccc(cc1)F)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H11ClFNO3S/c15-9-14(18)17-11-3-7-13(8-4-11)21(19,20)12-5-1-10(16)2-6-12/h1-8H,9H2,(H,17,18)
• InChIKey: YSRBCRCOXCHYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-fluorobenzenesulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-fluorobenzenesulfonyl)phenyl]acetamide
• Synonyms: 2-chloro-N-{4-[(4-fluorobenzene)sulfonyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD00172104
• PubChem SID: 164316585
• PubChem CID: 3410124

CALCULATED PROPERTIES

• Acid pKa: 12.724058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8458366
• LogD (pH = 7.4): 2.8458347
• Log P: 2.8458366
• Molar Refractivity: 79.4228 cm^3
• Polarizability: 30.842192 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.975

Product Information

• Purity: 95%