4-{4-[(3-chloro-2,2-dimethylpropanoyl)oxy]-3,5-dimethylbenzenesulfonyl}-2,6-dimethylphenyl 3-chloro-2,2-dimethylpropanoate

• ChemBase编号: 79240
• 分子式: C26H32Cl2O6S
• 平均质量: 543.49968
• 单一同位素质量: 542.1296651
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)OC(=O)C(CCl)(C)C)C)c1cc(c(c(c1)C)OC(=O)C(CCl)(C)C)C
• Canonical SMILES: ClCC(C(=O)Oc1c(C)cc(cc1C)S(=O)(=O)c1cc(C)c(c(c1)C)OC(=O)C(CCl)(C)C)(C)C
• InChI: InChI=1S/C26H32Cl2O6S/c1-15-9-19(10-16(2)21(15)33-23(29)25(5,6)13-27)35(31,32)20-11-17(3)22(18(4)12-20)34-24(30)26(7,8)14-28/h9-12H,13-14H2,1-8H3
• InChIKey: GDUMDBRIQLQAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-chloro-2,2-dimethylpropanoyl)oxy]-3,5-dimethylbenzenesulfonyl}-2,6-dimethylphenyl 3-chloro-2,2-dimethylpropanoate
• IUPAC传统名: 4-{4-[(3-chloro-2,2-dimethylpropanoyl)oxy]-3,5-dimethylbenzenesulfonyl}-2,6-dimethylphenyl 3-chloro-2,2-dimethylpropanoate
• 别名: 4-({4-[(3-chloro-2,2-dimethylpropanoyl)oxy]-3,5-dimethylphenyl}sulphonyl)-2,6-dimethylphenyl 3-chloro-2,2-dimethylpropanoate

登记号

• MDL号: MFCD00109510
• PubChem SID: 162044003
• PubChem CID: 2774890

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.943002
• LogD (pH = 7.4): 7.943002
• Log P: 7.943002
• 摩尔折射率: 139.076 cm^3
• 极化性: 55.04959 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false