1-(2-hydroxyethyl)-4-(1-phenyl-3-sulfonatoprop-1-en-2-yl)pyridin-1-ium

• ChemBase ID: 83338
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S(=O)(=O)(C/C(=C/c1ccccc1)/c1cc[n+](cc1)CCO)[O-]
• Canonical SMILES: OCC[n+]1ccc(cc1)/C(=C\c1ccccc1)/CS(=O)(=O)[O-]
• InChI: InChI=1S/C16H17NO4S/c18-11-10-17-8-6-15(7-9-17)16(13-22(19,20)21)12-14-4-2-1-3-5-14/h1-9,12,18H,10-11,13H2
• InChIKey: HFBARPFDICHIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-4-(1-phenyl-3-sulfonatoprop-1-en-2-yl)pyridin-1-ium
• IUPAC Traditional name: 1-(2-hydroxyethyl)-4-(1-phenyl-3-sulfonatoprop-1-en-2-yl)pyridin-1-ium
• Synonyms: 2-[1-(2-hydroxyethyl)pyridinium-4-yl]-3-phenylprop-2-ene-1-sulphonate

Database IDs

• MDL Number: MFCD00102315
• PubChem SID: 162070457
• PubChem CID: 6368847

CALCULATED PROPERTIES

• Acid pKa: -1.1998113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9854374
• LogD (pH = 7.4): -3.9854386
• Log P: -3.7225406
• Molar Refractivity: 85.1326 cm^3
• Polarizability: 33.4326 Å^3
• Polar Surface Area: 81.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true