6-(bromomethyl)bicyclo[2.2.1]heptan-2-yl 4-methylbenzene-1-sulfonate

• ChemBase编号: 83471
• 分子式: C15H19BrO3S
• 平均质量: 359.27856
• 单一同位素质量: 358.02382747
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OC1C2C(CBr)CC(C1)C2
• Canonical SMILES: BrCC1CC2CC1C(C2)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H19BrO3S/c1-10-2-4-13(5-3-10)20(17,18)19-15-8-11-6-12(9-16)14(15)7-11/h2-5,11-12,14-15H,6-9H2,1H3
• InChIKey: SSOHWXRVPHYKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(bromomethyl)bicyclo[2.2.1]heptan-2-yl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 6-(bromomethyl)bicyclo[2.2.1]heptan-2-yl 4-methylbenzenesulfonate
• 别名: 6-(bromomethyl)bicyclo[2.2.1]hept-2-yl 4-methylbenzene-1-sulphonate

登记号

• MDL号: MFCD00101748
• PubChem SID: 162070589
• PubChem CID: 562223

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.056884
• LogD (pH = 7.4): 4.056884
• Log P: 4.056884
• 摩尔折射率: 82.27 cm^3
• 极化性: 32.91697 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true