3-hydroxy-5-[(2-sulfonatoethyl)carbamoyl]pyridin-1-ium

• ChemBase ID: 182535
• Molecular Formular: C8H10N2O5S
• Molecular Mass: 246.2404
• Monoisotopic Mass: 246.03104243
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(c[nH+]c1)O)[O-]
• Canonical SMILES: Oc1c[nH+]cc(c1)C(=O)NCCS(=O)(=O)[O-]
• InChI: InChI=1S/C8H10N2O5S/c11-7-3-6(4-9-5-7)8(12)10-1-2-16(13,14)15/h3-5,11H,1-2H2,(H,10,12)(H,13,14,15)
• InChIKey: AJYOICLATROSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-[(2-sulfonatoethyl)carbamoyl]pyridin-1-ium
• IUPAC Traditional name: 3-hydroxy-5-[(2-sulfonatoethyl)carbamoyl]pyridin-1-ium

Database IDs

• PubChem SID: 164238445
• PubChem CID: 3474729

CALCULATED PROPERTIES

• Acid pKa: -1.5756025
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8266153
• LogD (pH = 7.4): -3.9255154
• Log P: -3.6008272
• Molar Refractivity: 54.6804 cm^3
• Polarizability: 21.540157 Å^3
• Polar Surface Area: 120.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds