1-(2-hydroxyethyl)-4-[1-(4-methoxyphenyl)-3-sulfonatoprop-1-en-2-yl]pyridin-1-ium

• ChemBase ID: 83339
• Molecular Formular: C17H19NO5S
• Molecular Mass: 349.40146
• Monoisotopic Mass: 349.09839371
• SMILES: S(=O)(=O)(C/C(=C/c1ccc(cc1)OC)/c1cc[n+](cc1)CCO)[O-]
• Canonical SMILES: OCC[n+]1ccc(cc1)/C(=C\c1ccc(cc1)OC)/CS(=O)(=O)[O-]
• InChI: InChI=1S/C17H19NO5S/c1-23-17-4-2-14(3-5-17)12-16(13-24(20,21)22)15-6-8-18(9-7-15)10-11-19/h2-9,12,19H,10-11,13H2,1H3
• InChIKey: YVPVVUHDWWBLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01333487
• PubChem SID: 162070458
• PubChem CID: 5709168

CALCULATED PROPERTIES

• Acid pKa: -1.3907061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.143109
• LogD (pH = 7.4): -4.14311
• Log P: -3.953551
• Molar Refractivity: 91.5958 cm^3
• Polarizability: 35.96581 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true