5-chloro-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 247734
• Molecular Formular: C6H5ClN2O4S
• Molecular Mass: 236.6329
• Monoisotopic Mass: 235.96585533
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])ccc(c1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H5ClN2O4S/c7-4-1-2-5(9(10)11)6(3-4)14(8,12)13/h1-3H,(H2,8,12,13)
• InChIKey: KDOWETFJBFGOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 5-chloro-2-nitrobenzenesulfonamide
• Synonyms: 5-chloro-2-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD02706916
• PubChem SID: 164303644
• PubChem CID: 613355

CALCULATED PROPERTIES

• Acid pKa: 7.9903665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1220636
• LogD (pH = 7.4): 1.0365683
• Log P: 1.1233054
• Molar Refractivity: 50.3454 cm^3
• Polarizability: 19.630611 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.195

Product Information

• Purity: 95%