7-oxabicyclo[2.2.1]heptan-2-yl 4-nitrobenzene-1-sulfonate

• ChemBase编号: 83548
• 分子式: C12H13NO6S
• 平均质量: 299.29972
• 单一同位素质量: 299.04635814
• SMILES: S(=O)(=O)(c1ccc(cc1)[N+](=O)[O-])OC1C2OC(C1)CC2
• Canonical SMILES: O=S(=O)(c1ccc(cc1)[N+](=O)[O-])OC1CC2OC1CC2
• InChI: InChI=1S/C12H13NO6S/c14-13(15)8-1-4-10(5-2-8)20(16,17)19-12-7-9-3-6-11(12)18-9/h1-2,4-5,9,11-12H,3,6-7H2
• InChIKey: IFAKTJCLYIQTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-oxabicyclo[2.2.1]heptan-2-yl 4-nitrobenzene-1-sulfonate
• IUPAC传统名: 7-oxabicyclo[2.2.1]heptan-2-yl 4-nitrobenzenesulfonate
• 别名: 7-oxabicyclo[2.2.1]hept-2-yl 4-nitrobenzene-1-sulphonate

登记号

• MDL号: MFCD00102043
• PubChem SID: 162070665
• PubChem CID: 2780491

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8986554
• LogD (pH = 7.4): 1.8986554
• Log P: 1.8986554
• 摩尔折射率: 68.979 cm^3
• 极化性: 27.477526 Å^3
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true