1-ethyl-4-[1-(4-hydroxyphenyl)-3-sulfonatoprop-1-en-2-yl]pyridin-1-ium

• ChemBase ID: 83336
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S(=O)(=O)(C/C(=C/c1ccc(cc1)O)/c1cc[n+](cc1)CC)[O-]
• Canonical SMILES: CC[n+]1ccc(cc1)/C(=C\c1ccc(cc1)O)/CS(=O)(=O)[O-]
• InChI: InChI=1S/C16H17NO4S/c1-2-17-9-7-14(8-10-17)15(12-22(19,20)21)11-13-3-5-16(18)6-4-13/h3-11H,2,12H2,1H3,(H,19,20,21)
• InChIKey: WPOAPUBQPRZJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[1-(4-hydroxyphenyl)-3-sulfonatoprop-1-en-2-yl]pyridin-1-ium
• IUPAC Traditional name: 1-ethyl-4-[1-(4-hydroxyphenyl)-3-sulfonatoprop-1-en-2-yl]pyridin-1-ium
• Synonyms: 2-(1-ethylpyridinium-4-yl)-3-(4-hydroxyphenyl)prop-2-ene-1-sulphonate

Database IDs

• MDL Number: MFCD00102313
• PubChem SID: 162070455
• PubChem CID: 6374720

CALCULATED PROPERTIES

• Acid pKa: -1.2537504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2421398
• LogD (pH = 7.4): -3.2457998
• Log P: -2.065695
• Molar Refractivity: 85.5698 cm^3
• Polarizability: 33.417812 Å^3
• Polar Surface Area: 81.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true