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

• ChemBase ID: 83340
• Molecular Formular: C16H16ClNO4S
• Molecular Mass: 353.82054
• Monoisotopic Mass: 353.04885668
• SMILES: S(=O)(=O)(C/C(=C/c1ccc(cc1)Cl)/c1cc[n+](cc1)CCO)[O-]
• Canonical SMILES: OCC[n+]1ccc(cc1)/C(=C\c1ccc(cc1)Cl)/CS(=O)(=O)[O-]
• InChI: InChI=1S/C16H16ClNO4S/c17-16-3-1-13(2-4-16)11-15(12-23(20,21)22)14-5-7-18(8-6-14)9-10-19/h1-8,11,19H,9-10,12H2
• InChIKey: BPOFPITYXFPNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01765504
• PubChem SID: 162070459
• PubChem CID: 1798373

CALCULATED PROPERTIES

• Acid pKa: -1.5531492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3813934
• LogD (pH = 7.4): -3.381394
• Log P: -3.2410903
• Molar Refractivity: 89.9374 cm^3
• Polarizability: 35.329926 Å^3
• Polar Surface Area: 81.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true