2-chloro-4-nitrobenzene-1-sulfonamide

• ChemBase ID: 797515
• Molecular Formular: C6H5ClN2O4S
• Molecular Mass: 236.6329
• Monoisotopic Mass: 235.96585533
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])Cl)S(=O)(=O)N
• Canonical SMILES: Clc1cc(ccc1S(=O)(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H5ClN2O4S/c7-5-3-4(9(10)11)1-2-6(5)14(8,12)13/h1-3H,(H2,8,12,13)
• InChIKey: QHVQQUVAILWCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-4-nitrobenzenesulfonamide
• Synonyms: 2-chloro-4-nitrobenzenesulfonamide

Database IDs

• CAS Number: 31150-99-9

CALCULATED PROPERTIES

• Acid pKa: 8.513444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1229327
• LogD (pH = 7.4): 1.0948826
• Log P: 1.1233054
• Molar Refractivity: 49.3412 cm^3
• Polarizability: 19.649437 Å^3
• Polar Surface Area: 103.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%