1-(trioxo-$l^{5}-sulfanyl)pyridin-1-ium

• ChemBase ID: 81478
• Molecular Formular: C5H5NO3S
• Molecular Mass: 159.1631
• Monoisotopic Mass: 158.99901403
• SMILES: [S+](=O)([n+]1ccccc1)([O-])[O-]
• Canonical SMILES: [O-][S+](=O)([n+]1ccccc1)[O-]
• 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: 1-(trioxo-$l^{5}-sulfanyl)pyridin-1-ium
• IUPAC Traditional name: 1-(trioxo-$l^{5}-sulfanyl)pyridin-1-ium
• Synonyms: Pyridine-sulphurtrioxidecomplex

Database IDs

• MDL Number: MFCD00012437
• PubChem SID: 162068597
• PubChem CID: 0

CALCULATED PROPERTIES

• Acid pKa: -40.657017
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.7689295
• LogD (pH = 7.4): -3.7689295
• Log P: 0.7838681
• Molar Refractivity: 34.1487 cm^3
• Polarizability: 14.402734 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true