2,4-dinitrobenzene-1-sulfonamide

• ChemBase ID: 265848
• Molecular Formular: C6H5N3O6S
• Molecular Mass: 247.1854
• Monoisotopic Mass: 246.9899059
• SMILES: c1(c(S(=O)(=O)N)ccc([N+](=O)[O-])c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O6S/c7-16(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H,(H2,7,14,15)
• InChIKey: HMMRSEKWXWQVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitrobenzene-1-sulfonamide
• IUPAC Traditional name: 2,4-dinitrobenzenesulfonamide
• Synonyms: 2,4-dinitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09733471
• PubChem SID: 164321758
• PubChem CID: 10911854

CALCULATED PROPERTIES

• Molar Refractivity: 52.8653 cm^3
• Polarizability: 19.747349 Å^3
• Polar Surface Area: 151.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.182781
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.45844713
• LogD (pH = 7.4): 0.40104765
• Log P: 0.45924497

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.324

Product Information

• Purity: 95%