6-methoxybicyclo[2.2.1]heptan-2-yl 4-methylbenzene-1-sulfonate

• ChemBase编号: 83513
• 分子式: C15H20O4S
• 平均质量: 296.3819
• 单一同位素质量: 296.10823012
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OC1C2C(OC)CC(C1)C2
• Canonical SMILES: COC1CC2CC1C(C2)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H20O4S/c1-10-3-5-12(6-4-10)20(16,17)19-15-9-11-7-13(15)14(8-11)18-2/h3-6,11,13-15H,7-9H2,1-2H3
• InChIKey: YEYBRTMMOJKDHE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00101946
• PubChem SID: 162070631
• PubChem CID: 548758

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8864672
• LogD (pH = 7.4): 2.8864672
• Log P: 2.8864672
• 摩尔折射率: 76.1571 cm^3
• 极化性: 30.903505 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true