2-({[6-(ethoxycarbonyl)-2,4-dihydro-1,3-benzodioxin-8-yl]methyl}sulfanyl)pyridin-1-ium-1-olate

• ChemBase ID: 86099
• Molecular Formular: C17H17NO5S
• Molecular Mass: 347.38558
• Monoisotopic Mass: 347.08274365
• SMILES: [n+]1(ccccc1SCc1cc(cc2c1OCOC2)C(=O)OCC)[O-]
• Canonical SMILES: CCOC(=O)c1cc(CSc2cccc[n+]2[O-])c2c(c1)COCO2
• InChI: InChI=1S/C17H17NO5S/c1-2-22-17(19)12-7-13-9-21-11-23-16(13)14(8-12)10-24-15-5-3-4-6-18(15)20/h3-8H,2,9-11H2,1H3
• InChIKey: GLXSRKWTMDXDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[6-(ethoxycarbonyl)-2,4-dihydro-1,3-benzodioxin-8-yl]methyl}sulfanyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-({[6-(ethoxycarbonyl)-2,4-dihydro-1,3-benzodioxin-8-yl]methyl}sulfanyl)pyridin-1-ium-1-olate
• Synonyms: 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate

Database IDs

• MDL Number: MFCD02180684
• PubChem SID: 162073215
• PubChem CID: 627156

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3681724
• LogD (pH = 7.4): 2.3681731
• Log P: 2.3681731
• Molar Refractivity: 91.8778 cm^3
• Polarizability: 35.008553 Å^3
• Polar Surface Area: 70.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true