pyridin-1-ium-1-sulfonate

• ChemBase ID: 129660
• Molecular Formular: C5H5NO3S
• Molecular Mass: 159.1631
• Monoisotopic Mass: 158.99901403
• SMILES: [O-]S(=O)(=O)[n+]1ccccc1
• Canonical SMILES: [O-]S(=O)(=O)[n+]1ccccc1
• InChI: InChI=1S/C5H5NO3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
• InChIKey: JFLRBGOBOJWPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-1-ium-1-sulfonate
• IUPAC Traditional name: pyridin-1-ium-1-sulfonate
• Synonyms: Sulfur trioxide pyridine complex

Database IDs

• CAS Number: 26412-87-3
• PubChem SID: 162223949
• PubChem CID: 168533; 2777373
• Chemspider ID: 147422
• Wikipedia Title: Sulfur_trioxide_pyridine_complex

CALCULATED PROPERTIES

• Acid pKa: -4.484881
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4036611
• LogD (pH = 7.4): -0.4036611
• Log P: -2.4272623
• Molar Refractivity: 34.1487 cm^3
• Polarizability: 14.279274 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white solid