4-(2-phenylethenyl)-1-(2-sulfonatoethyl)pyridin-1-ium

• ChemBase ID: 83334
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: S(=O)(=O)(CC[n+]1ccc(cc1)/C=C/c1ccccc1)[O-]
• Canonical SMILES: [O-]S(=O)(=O)CC[n+]1ccc(cc1)/C=C/c1ccccc1
• InChI: InChI=1S/C15H15NO3S/c17-20(18,19)13-12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-11H,12-13H2
• InChIKey: NTHYLTRINRHSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethenyl)-1-(2-sulfonatoethyl)pyridin-1-ium
• IUPAC Traditional name: 4-(2-phenylethenyl)-1-(2-sulfonatoethyl)pyridin-1-ium
• Synonyms: 2-(4-Styrylpyridinium-1-yl)ethane-1-sulphonate

Database IDs

• MDL Number: MFCD00100081
• PubChem SID: 162070453
• PubChem CID: 5709157

CALCULATED PROPERTIES

• Log P: -1.8276632
• Molar Refractivity: 79.0759 cm^3
• Polarizability: 31.027477 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: -1.6647508
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.0040617
• LogD (pH = 7.4): -3.004062