2-({[4-(methoxycarbonyl)phenyl]methyl}sulfanyl)pyridin-1-ium-1-olate

• ChemBase ID: 86264
• Molecular Formular: C14H13NO3S
• Molecular Mass: 275.32292
• Monoisotopic Mass: 275.06161428
• SMILES: [n+]1(ccccc1SCc1ccc(cc1)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1ccc(cc1)CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C14H13NO3S/c1-18-14(16)12-7-5-11(6-8-12)10-19-13-4-2-3-9-15(13)17/h2-9H,10H2,1H3
• InChIKey: USMSBNPSFGBGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(methoxycarbonyl)phenyl]methyl}sulfanyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-({[4-(methoxycarbonyl)phenyl]methyl}sulfanyl)pyridin-1-ium-1-olate
• Synonyms: 2-{[4-(methoxycarbonyl)benzyl]thio}pyridinium-1-olate

Database IDs

• MDL Number: MFCD01313431
• PubChem SID: 162073380
• PubChem CID: 2798228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.354683
• LogD (pH = 7.4): 2.3546836
• Log P: 2.3546836
• Molar Refractivity: 76.2584 cm^3
• Polarizability: 28.812918 Å^3
• Polar Surface Area: 51.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true