2-(chloromethyl)bicyclo[2.2.2]octan-1-yl 4-nitrobenzene-1-sulfonate

• ChemBase编号: 83480
• 分子式: C15H18ClNO5S
• 平均质量: 359.82512
• 单一同位素质量: 359.05942136
• SMILES: S(=O)(=O)(c1ccc(cc1)[N+](=O)[O-])OC12C(CC(CC1)CC2)CCl
• Canonical SMILES: ClCC1CC2CCC1(CC2)OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H18ClNO5S/c16-10-12-9-11-5-7-15(12,8-6-11)22-23(20,21)14-3-1-13(2-4-14)17(18)19/h1-4,11-12H,5-10H2
• InChIKey: ASEXREBOTPYZPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)bicyclo[2.2.2]octan-1-yl 4-nitrobenzene-1-sulfonate
• IUPAC传统名: 2-(chloromethyl)bicyclo[2.2.2]octan-1-yl 4-nitrobenzenesulfonate
• 别名: 2-(chloromethyl)bicyclo[2.2.2]oct-1-yl 4-nitrobenzene-1-sulphonate

登记号

• MDL号: MFCD00213695
• PubChem SID: 162070598
• PubChem CID: 2780364

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7776344
• LogD (pH = 7.4): 3.7776344
• Log P: 3.7776344
• 摩尔折射率: 86.1618 cm^3
• 极化性: 34.090744 Å^3
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true