3-sulfamoylpyridine-4-sulfonic acid

• ChemBase ID: 799648
• Molecular Formular: C5H6N2O5S2
• Molecular Mass: 238.24154
• Monoisotopic Mass: 237.9718133
• SMILES: n1cc(c(cc1)S(=O)(=O)O)S(=O)(=O)N
• Canonical SMILES: NS(=O)(=O)c1cnccc1S(=O)(=O)O
• InChI: InChI=1S/C5H6N2O5S2/c6-13(8,9)5-3-7-2-1-4(5)14(10,11)12/h1-3H,(H2,6,8,9)(H,10,11,12)
• InChIKey: ZXZTVEIDPPEUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfamoylpyridine-4-sulfonic acid
• IUPAC Traditional name: 3-sulfamoylpyridine-4-sulfonic acid
• Synonyms: 3-sulfamoylpyridine-4-sulfonic acid

Database IDs

• CAS Number: 72810-60-7

CALCULATED PROPERTIES

• Acid pKa: -5.877994
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.83405
• LogD (pH = 7.4): -3.8467197
• Log P: -3.6550128
• Molar Refractivity: 46.6815 cm^3
• Polarizability: 19.626043 Å^3
• Polar Surface Area: 127.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%