2-chloro-6-nitrobenzene-1-sulfonamide

• ChemBase ID: 263597
• Molecular Formular: C6H5ClN2O4S
• Molecular Mass: 236.6329
• Monoisotopic Mass: 235.96585533
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cccc1Cl)N
• Canonical SMILES: [O-][N+](=O)c1cccc(c1S(=O)(=O)N)Cl
• InChI: InChI=1S/C6H5ClN2O4S/c7-4-2-1-3-5(9(10)11)6(4)14(8,12)13/h1-3H,(H2,8,12,13)
• InChIKey: ACUFLNWNUQBRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-6-nitrobenzenesulfonamide
• Synonyms: 2-chloro-6-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD13196131
• PubChem SID: 164319507
• PubChem CID: 44628060

CALCULATED PROPERTIES

• Acid pKa: 7.676253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1207508
• LogD (pH = 7.4): 0.9642534
• Log P: 1.1233054
• Molar Refractivity: 50.3454 cm^3
• Polarizability: 19.652676 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%