2,6-dimethyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}pyridine-2,6-dicarboxylate

• ChemBase ID: 174305
• Molecular Formular: C17H17NO7S
• Molecular Mass: 379.38438
• Monoisotopic Mass: 379.07257289
• SMILES: c1c(nc(cc1COS(=O)(=O)c1ccc(cc1)C)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(COS(=O)(=O)c2ccc(cc2)C)cc(n1)C(=O)OC
• InChI: InChI=1S/C17H17NO7S/c1-11-4-6-13(7-5-11)26(21,22)25-10-12-8-14(16(19)23-2)18-15(9-12)17(20)24-3/h4-9H,10H2,1-3H3
• InChIKey: QQSJODYQARZVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}pyridine-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-dimethyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}pyridine-2,6-dicarboxylate
• Synonyms: 4-[[[(4-Methylphenyl)sulfonyl]oxy]methyl]-2,6-pyridinedicarboxylic Acid 2,6-Dimethyl Ester

Database IDs

• CAS Number: 909247-46-7
• PubChem SID: 164230215
• PubChem CID: 11538143

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9309788
• LogD (pH = 7.4): 2.9309897
• Log P: 2.93099
• Molar Refractivity: 91.9663 cm^3
• Polarizability: 36.42983 Å^3
• Polar Surface Area: 108.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-white Solid