2-chloro-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 164472
• Molecular Formular: C6H5ClN2O4S
• Molecular Mass: 236.6329
• Monoisotopic Mass: 235.96585533
• SMILES: c1(ccc(c(c1)S(=O)(=O)N)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C6H5ClN2O4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H,(H2,8,12,13)
• InChIKey: ZAJALNCZCSSGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-5-nitrobenzenesulfonamide
• Synonyms: NSC 105711; 2-Chloro-5-nitrobenzenesulfonamide; 2-Chloro-5-nitro-benzenesulfonamide

Database IDs

• CAS Number: 96-72-0
• MDL Number: MFCD00035780
• PubChem SID: 162258607
• PubChem CID: 66784

CALCULATED PROPERTIES

• Acid pKa: 8.470277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1228937
• LogD (pH = 7.4): 1.0920442
• Log P: 1.1233054
• Molar Refractivity: 49.3412 cm^3
• Polarizability: 19.6496 Å^3
• Polar Surface Area: 103.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 155 - 157°C; 180-183°C
• Hydrophobicity(logP): 1.075

Product Information

• Purity: 95%; 97%