4-[(4-nitrophenyl)methyl]-1-[2-(sulfonatooxy)ethyl]pyridin-1-ium

• ChemBase编号: 83732
• 分子式: C14H14N2O6S
• 平均质量: 338.33576
• 单一同位素质量: 338.05725718
• SMILES: S(=O)(=O)([O-])OCC[n+]1ccc(cc1)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Cc1cc[n+](cc1)CCOS(=O)(=O)[O-]
• InChI: InChI=1S/C14H14N2O6S/c17-16(18)14-3-1-12(2-4-14)11-13-5-7-15(8-6-13)9-10-22-23(19,20)21/h1-8H,9-11H2
• InChIKey: MLKVZOIIUYVOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-nitrophenyl)methyl]-1-[2-(sulfonatooxy)ethyl]pyridin-1-ium
• IUPAC传统名: 4-[(4-nitrophenyl)methyl]-1-[2-(sulfonatooxy)ethyl]pyridin-1-ium
• 别名: 4-(4-nitrobenzyl)-1-[2-(sulphonatooxy)ethyl]pyridinium

登记号

• MDL号: MFCD00178937
• PubChem SID: 162070849
• PubChem CID: 2780831

理论计算性质

• Acid pKa: -2.40131
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9675317
• LogD (pH = 7.4): -2.9675317
• Log P: -1.791133
• 摩尔折射率: 82.2808 cm^3
• 极化性: 31.89593 Å^3
• 极化表面积: 116.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true