4-acetyl-N-[(4-fluorophenyl)methyl]benzene-1-sulfonamide

• ChemBase ID: 233579
• Molecular Formular: C15H14FNO3S
• Molecular Mass: 307.3399632
• Monoisotopic Mass: 307.06784253
• SMILES: S(=O)(=O)(NCc1ccc(F)cc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: Fc1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H14FNO3S/c1-11(18)13-4-8-15(9-5-13)21(19,20)17-10-12-2-6-14(16)7-3-12/h2-9,17H,10H2,1H3
• InChIKey: YDVGJYFZJBEFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-[(4-fluorophenyl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-acetyl-N-[(4-fluorophenyl)methyl]benzenesulfonamide
• Synonyms: 4-acetyl-N-(4-fluorobenzyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD05261918
• PubChem SID: 164289489
• PubChem CID: 2077663

CALCULATED PROPERTIES

• Acid pKa: 9.836897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2277575
• LogD (pH = 7.4): 2.226371
• Log P: 2.2277753
• Molar Refractivity: 78.3444 cm^3
• Polarizability: 30.466536 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.916

Product Information

• Purity: 95%