4-sulfamoylpyridin-1-ium-1-olate

• ChemBase ID: 275953
• Molecular Formular: C5H6N2O3S
• Molecular Mass: 174.17774
• Monoisotopic Mass: 174.00991306
• SMILES: S(=O)(=O)(c1cc[n+]([O-])cc1)N
• Canonical SMILES: NS(=O)(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C5H6N2O3S/c6-11(9,10)5-1-3-7(8)4-2-5/h1-4H,(H2,6,9,10)
• InChIKey: SCCNMNAIYCSKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoylpyridin-1-ium-1-olate
• IUPAC Traditional name: 4-sulfamoylpyridin-1-ium-1-olate
• Synonyms: 4-sulfamoylpyridin-1-ium-1-olate

Database IDs

• MDL Number: MFCD19381986
• PubChem SID: 164331863
• PubChem CID: 599904

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.9021591
• Log P: -1.8985528
• Molar Refractivity: 39.7485 cm^3
• Polarizability: 15.319005 Å^3
• Polar Surface Area: 85.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.425858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8985988

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.082

Product Information

• Purity: 95%