3-acetyl-4-methylbenzene-1-sulfonamide

• ChemBase ID: 275139
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S(=O)(=O)(c1cc(C(=O)C)c(cc1)C)N
• Canonical SMILES: CC(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO3S/c1-6-3-4-8(14(10,12)13)5-9(6)7(2)11/h3-5H,1-2H3,(H2,10,12,13)
• InChIKey: QJGXCLXTYLJQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-acetyl-4-methylbenzenesulfonamide
• Synonyms: 3-acetyl-4-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD18897454
• PubChem SID: 164331049
• PubChem CID: 18461653

CALCULATED PROPERTIES

• Acid pKa: 10.228053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6503383
• LogD (pH = 7.4): 0.6497743
• Log P: 0.6503455
• Molar Refractivity: 53.6599 cm^3
• Polarizability: 21.140814 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%