(1S,3aR,4R,6aR)-1,4-dibromo-2,5-bis(4-chlorobenzenesulfonyl)-3a-ethyl-6a-methyl-1,3a,4,6a-tetrahydropentalene

• ChemBase编号: 80247
• 分子式: C23H20Br2Cl2O4S2
• 平均质量: 655.2465
• 单一同位素质量: 651.85468048
• SMILES: S(=O)(=O)(C1=C[C@]2([C@H](Br)C(=C[C@]2([C@H]1Br)CC)S(=O)(=O)c1ccc(cc1)Cl)C)c1ccc(cc1)Cl
• Canonical SMILES: CC[C@]12C=C([C@H]([C@]2(C)C=C([C@@H]1Br)S(=O)(=O)c1ccc(cc1)Cl)Br)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H20Br2Cl2O4S2/c1-3-23-13-19(33(30,31)17-10-6-15(27)7-11-17)20(24)22(23,2)12-18(21(23)25)32(28,29)16-8-4-14(26)5-9-16/h4-13,20-21H,3H2,1-2H3/t20-,21+,22+,23+/m1/s1
• InChIKey: GBBGNNCYWHQNMX-LDVJMBRRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3aR,4R,6aR)-1,4-dibromo-2,5-bis(4-chlorobenzenesulfonyl)-3a-ethyl-6a-methyl-1,3a,4,6a-tetrahydropentalene
• IUPAC传统名: (1S,3aR,4R,6aR)-1,4-dibromo-2,5-bis(4-chlorobenzenesulfonyl)-3a-ethyl-6a-methyl-1,4-dihydropentalene
• 别名: 1,4-dibromo-2,5-di[(4-chlorophenyl)sulphonyl]-3a-ethyl-6a-methyl-1,3a,4,6a-tetrahydropentalene

登记号

• MDL号: MFCD00829415
• PubChem SID: 162067367
• PubChem CID: 71299440

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.4121065
• LogD (pH = 7.4): 6.4121065
• Log P: 6.4121065
• 摩尔折射率: 141.9742 cm^3
• 极化性: 55.887943 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false