6-nitropyridine-3-sulfonamide

• ChemBase ID: 235251
• Molecular Formular: C5H5N3O4S
• Molecular Mass: 203.1759
• Monoisotopic Mass: 203.00007666
• SMILES: S(=O)(=O)(c1cnc([N+](=O)[O-])cc1)N
• Canonical SMILES: [O-][N+](=O)c1ccc(cn1)S(=O)(=O)N
• InChI: InChI=1S/C5H5N3O4S/c6-13(11,12)4-1-2-5(7-3-4)8(9)10/h1-3H,(H2,6,11,12)
• InChIKey: VCKYBMRVGOWVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitropyridine-3-sulfonamide
• IUPAC Traditional name: 6-nitropyridine-3-sulfonamide
• Synonyms: 6-nitropyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD16093797
• PubChem SID: 164291161
• PubChem CID: 12684257

CALCULATED PROPERTIES

• Acid pKa: 9.060444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10405997
• LogD (pH = 7.4): -0.11226244
• Log P: -0.10395412
• Molar Refractivity: 43.6972 cm^3
• Polarizability: 16.85175 Å^3
• Polar Surface Area: 118.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -0.381

Product Information

• Purity: 95%