5-acetyl-2-chlorobenzene-1-sulfonamide

• ChemBase ID: 238348
• Molecular Formular: C8H8ClNO3S
• Molecular Mass: 233.67202
• Monoisotopic Mass: 232.9913418
• SMILES: S(=O)(=O)(c1cc(C(=O)C)ccc1Cl)N
• Canonical SMILES: CC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C8H8ClNO3S/c1-5(11)6-2-3-7(9)8(4-6)14(10,12)13/h2-4H,1H3,(H2,10,12,13)
• InChIKey: BCZGXDORRDXENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-acetyl-2-chlorobenzenesulfonamide
• Synonyms: 5-acetyl-2-chlorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD18897478
• PubChem SID: 164294258
• PubChem CID: 12619798

CALCULATED PROPERTIES

• Acid pKa: 8.902697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7408166
• LogD (pH = 7.4): 0.72908396
• Log P: 0.74096876
• Molar Refractivity: 53.4235 cm^3
• Polarizability: 21.355337 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.794

Product Information

• Purity: 95%