4-acetyl-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 231251
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: S(=O)(=O)(c1ccc(C(=O)C)cc1)N(C)C
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H13NO3S/c1-8(12)9-4-6-10(7-5-9)15(13,14)11(2)3/h4-7H,1-3H3
• InChIKey: JJTSRGOGIDQHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-acetyl-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-Acetyl-N,N-dimethyl-benzenesulfonamide

Database IDs

• CAS Number: 60000-87-5
• MDL Number: MFCD02261902
• PubChem SID: 164287161
• PubChem CID: 2064041

CALCULATED PROPERTIES

• Molar Refractivity: 58.4121 cm^3
• Polarizability: 23.045628 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.677344
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58427626
• LogD (pH = 7.4): 0.58427626
• Log P: 0.58427626

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%