N-(3-acetylphenyl)methanesulfonamide

• ChemBase ID: 27567
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S(=O)(=O)(Nc1cc(C(=O)C)ccc1)C
• Canonical SMILES: CC(=O)c1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C9H11NO3S/c1-7(11)8-4-3-5-9(6-8)10-14(2,12)13/h3-6,10H,1-2H3
• InChIKey: UTNQCUWLQFFFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)methanesulfonamide
• IUPAC Traditional name: N-(3-acetylphenyl)methanesulfonamide
• Synonyms: N-(3-Acetylphenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD00664903
• PubChem SID: 160990874
• PubChem CID: 706824

CALCULATED PROPERTIES

• Acid pKa: 9.249804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09603593
• LogD (pH = 7.4): -0.101362534
• Log P: -0.09596749
• Molar Refractivity: 53.144 cm^3
• Polarizability: 21.244522 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.747

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%