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

• ChemBase编号: 174305
• 分子式: C17H17NO7S
• 平均质量: 379.38438
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}pyridine-2,6-dicarboxylate
• IUPAC传统名: 2,6-dimethyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}pyridine-2,6-dicarboxylate
• 别名: 4-[[[(4-Methylphenyl)sulfonyl]oxy]methyl]-2,6-pyridinedicarboxylic Acid 2,6-Dimethyl Ester

登记号

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

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9309788
• LogD (pH = 7.4): 2.9309897
• Log P: 2.93099
• 摩尔折射率: 91.9663 cm^3
• 极化性: 36.42983 Å^3
• 极化表面积: 108.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Off-white Solid