2-(4-chlorobenzenesulfonyl)acetamide

• ChemBase ID: 90402
• Molecular Formular: C8H8ClNO3S
• Molecular Mass: 233.67202
• Monoisotopic Mass: 232.9913418
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CC(=O)N
• Canonical SMILES: NC(=O)CS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClNO3S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H2,10,11)
• InChIKey: VWTPVZIHFJROMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonyl)acetamide
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonyl)acetamide
• Synonyms: 2-[(4-Chlorophenyl)sulphonyl]acetamide; 2-(4-Chlorobenzenesulphonyl)acetamide; p-CHLOROPHENYLSULFONYLACETAMIDE

Database IDs

• CAS Number: 36967-94-9
• PubChem SID: 162077213
• PubChem CID: 773998

CALCULATED PROPERTIES

• Acid pKa: 9.311585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54514045
• LogD (pH = 7.4): 0.5399237
• Log P: 0.5452074
• Molar Refractivity: 52.5242 cm^3
• Polarizability: 21.350773 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

MP Biomedicals - 05213526

MP Biomedicals Rare Chemical collection