3-acetylbenzene-1-sulfonamide

• ChemBase ID: 257437
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: S(=O)(=O)(c1cc(C(=O)C)ccc1)N
• Canonical SMILES: CC(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO3S/c1-6(10)7-3-2-4-8(5-7)13(9,11)12/h2-5H,1H3,(H2,9,11,12)
• InChIKey: ZLZNHLVBJWGUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetylbenzene-1-sulfonamide
• IUPAC Traditional name: benzenesulfonamide, 3-acetyl-
• Synonyms: 3-acetylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06409181
• PubChem SID: 164313347
• PubChem CID: 12619796

CALCULATED PROPERTIES

• Acid pKa: 9.977942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1369113
• LogD (pH = 7.4): 0.13590875
• Log P: 0.1369241
• Molar Refractivity: 48.6187 cm^3
• Polarizability: 19.384352 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.287

Product Information

• Purity: 95%