N-benzylmethanesulfonamide

• ChemBase ID: 261870
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(NCc1ccccc1)C
• Canonical SMILES: CS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C8H11NO2S/c1-12(10,11)9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
• InChIKey: JPZKJABGOSPYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzylmethanesulfonamide
• IUPAC Traditional name: N-benzylmethanesulfonamide
• Synonyms: N-benzylmethanesulfonamide

Database IDs

• MDL Number: MFCD00117816
• PubChem SID: 164317780
• PubChem CID: 235490

CALCULATED PROPERTIES

• Acid pKa: 11.403362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4128992
• LogD (pH = 7.4): 0.4128615
• Log P: 0.41289967
• Molar Refractivity: 47.5762 cm^3
• Polarizability: 19.325016 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.81

Product Information

• Purity: 95%