N-(4-acetylphenyl)methanesulfonamide

• ChemBase ID: 27566
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)C)cc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C9H11NO3S/c1-7(11)8-3-5-9(6-4-8)10-14(2,12)13/h3-6,10H,1-2H3
• InChIKey: BQBFGIIQPXLTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-acetylphenyl)methanesulfonamide
• Synonyms: N-(4-Acetylphenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD00159342
• PubChem SID: 160990873
• PubChem CID: 684083

CALCULATED PROPERTIES

• Acid pKa: 8.835488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.096145146
• LogD (pH = 7.4): -0.10980192
• Log P: -0.09596749
• Molar Refractivity: 53.144 cm^3
• Polarizability: 21.24397 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.747

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%