N-[(4-chlorophenyl)methyl]benzenesulfonamide

• ChemBase ID: 250939
• Molecular Formular: C13H12ClNO2S
• Molecular Mass: 281.75788
• Monoisotopic Mass: 281.02772731
• SMILES: S(=O)(=O)(NCc1ccc(Cl)cc1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H12ClNO2S/c14-12-8-6-11(7-9-12)10-15-18(16,17)13-4-2-1-3-5-13/h1-9,15H,10H2
• InChIKey: TXHKSNIAAZGMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]benzenesulfonamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]benzenesulfonamide
• Synonyms: N-[(4-chlorophenyl)methyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD00117814
• PubChem SID: 164306849
• PubChem CID: 706752

CALCULATED PROPERTIES

• Acid pKa: 10.170786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1314623
• LogD (pH = 7.4): 3.1308188
• Log P: 3.1314704
• Molar Refractivity: 72.53 cm^3
• Polarizability: 28.903557 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.402

Product Information

• Purity: 95%