4-(2-phenylethenyl)-1-(3-sulfonatopropyl)pyridin-1-ium

• ChemBase ID: 83335
• Molecular Formular: C16H17NO3S
• Molecular Mass: 303.37608
• Monoisotopic Mass: 303.09291441
• SMILES: S(=O)(=O)([O-])CCC[n+]1ccc(cc1)/C=C/c1ccccc1
• Canonical SMILES: [O-]S(=O)(=O)CCC[n+]1ccc(cc1)/C=C/c1ccccc1
• InChI: InChI=1S/C16H17NO3S/c18-21(19,20)14-4-11-17-12-9-16(10-13-17)8-7-15-5-2-1-3-6-15/h1-3,5-10,12-13H,4,11,14H2
• InChIKey: RQSIRILOMAETEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethenyl)-1-(3-sulfonatopropyl)pyridin-1-ium
• IUPAC Traditional name: 4-(2-phenylethenyl)-1-(3-sulfonatopropyl)pyridin-1-ium
• Synonyms: 3-(4-Styrylpyridinium-1-yl)propane-1-sulphonate

Database IDs

• MDL Number: MFCD00102312
• PubChem SID: 162070454
• PubChem CID: 5898988

CALCULATED PROPERTIES

• Acid pKa: -1.5950673
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9441018
• LogD (pH = 7.4): -2.9441023
• Log P: -1.7677035
• Molar Refractivity: 83.9413 cm^3
• Polarizability: 32.868298 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true