4-acetylbenzene-1-sulfonamide

• ChemBase ID: 22435
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3,(H2,9,11,12)
• InChIKey: CSATVXJBGFVJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetylbenzene-1-sulfonamide
• IUPAC Traditional name: P-acetylbenzenesulfonamide
• Synonyms: 4-Acetylbenzenesulfonamide; 4-Acetylbenzenesulfonamide; 4-Acetyl-benzenesulfonamide; 4-乙酰基苯磺酰胺

Database IDs

• CAS Number: 1565-17-9
• EC Number: 216-363-5
• MDL Number: MFCD00792524
• PubChem SID: 160985742
• PubChem CID: 74065

CALCULATED PROPERTIES

• Acid pKa: 9.903203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1369089
• LogD (pH = 7.4): 0.1357184
• Log P: 0.1369241
• Molar Refractivity: 48.6187 cm^3
• Polarizability: 19.384834 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179°C; 178 - 180°C
• Hydrophobicity(logP): 0.287

Safety Information

• Storage Warning: IRRITANT
• RTECS: DA9386000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%