4-[(4-nitrophenyl)methyl]-1-[2-(sulfonatooxy)ethyl]pyridin-1-ium

• ChemBase ID: 83732
• Molecular Formular: C14H14N2O6S
• Molecular Mass: 338.33576
• Monoisotopic Mass: 338.05725718
• SMILES: S(=O)(=O)([O-])OCC[n+]1ccc(cc1)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Cc1cc[n+](cc1)CCOS(=O)(=O)[O-]
• InChI: InChI=1S/C14H14N2O6S/c17-16(18)14-3-1-12(2-4-14)11-13-5-7-15(8-6-13)9-10-22-23(19,20)21/h1-8H,9-11H2
• InChIKey: MLKVZOIIUYVOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-nitrophenyl)methyl]-1-[2-(sulfonatooxy)ethyl]pyridin-1-ium
• IUPAC Traditional name: 4-[(4-nitrophenyl)methyl]-1-[2-(sulfonatooxy)ethyl]pyridin-1-ium
• Synonyms: 4-(4-nitrobenzyl)-1-[2-(sulphonatooxy)ethyl]pyridinium

Database IDs

• MDL Number: MFCD00178937
• PubChem SID: 162070849
• PubChem CID: 2780831

CALCULATED PROPERTIES

• Acid pKa: -2.40131
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.9675317
• LogD (pH = 7.4): -2.9675317
• Log P: -1.791133
• Molar Refractivity: 82.2808 cm^3
• Polarizability: 31.89593 Å^3
• Polar Surface Area: 116.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true