5-acetyl-2-methylbenzene-1-sulfonamide

• ChemBase ID: 246217
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S(=O)(=O)(c1cc(C(=O)C)ccc1C)N
• Canonical SMILES: CC(=O)c1ccc(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C9H11NO3S/c1-6-3-4-8(7(2)11)5-9(6)14(10,12)13/h3-5H,1-2H3,(H2,10,12,13)
• InChIKey: FOBJXKVZKYRFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-acetyl-2-methylbenzenesulfonamide
• Synonyms: 5-acetyl-2-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09907778
• PubChem SID: 164302127
• PubChem CID: 12619797

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.6503375
• LogD (pH = 7.4): 0.64971167
• Log P: 0.6503455
• Molar Refractivity: 53.6599 cm^3
• Polarizability: 21.141438 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.182815
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%