4-[(4-nitrophenyl)methyl]-1-(3-sulfonatopropyl)pyridin-1-ium

• ChemBase ID: 83731
• Molecular Formular: C15H16N2O5S
• Molecular Mass: 336.36294
• Monoisotopic Mass: 336.07799262
• SMILES: S(=O)(=O)([O-])CCC[n+]1ccc(cc1)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Cc1cc[n+](cc1)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C15H16N2O5S/c18-17(19)15-4-2-13(3-5-15)12-14-6-9-16(10-7-14)8-1-11-23(20,21)22/h2-7,9-10H,1,8,11-12H2
• InChIKey: MGUMANCCSAOYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-nitrophenyl)methyl]-1-(3-sulfonatopropyl)pyridin-1-ium
• IUPAC Traditional name: 4-[(4-nitrophenyl)methyl]-1-(3-sulfonatopropyl)pyridin-1-ium
• Synonyms: 3-[4-(4-nitrobenzyl)pyridinium-1-yl]propane-1-sulphonate

Database IDs

• MDL Number: MFCD00178936
• PubChem SID: 162070848
• PubChem CID: 2780828

CALCULATED PROPERTIES

• Acid pKa: -1.5836747
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.2521646
• LogD (pH = 7.4): -3.252165
• Log P: -2.0757663
• Molar Refractivity: 85.5484 cm^3
• Polarizability: 32.98136 Å^3
• Polar Surface Area: 106.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true