4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyloxy)benzenesulfonyl]phenyl 2,6-dichlorobenzoate

• ChemBase编号: 78812
• 分子式: C26H12Cl6O6S
• 平均质量: 665.15288
• 单一同位素质量: 661.84857518
• SMILES: S(=O)(=O)(c1cc(ccc1OC(=O)c1c(cccc1Cl)Cl)Cl)c1c(ccc(c1)Cl)OC(=O)c1c(cccc1Cl)Cl
• Canonical SMILES: O=C(c1c(Cl)cccc1Cl)Oc1ccc(cc1S(=O)(=O)c1cc(Cl)ccc1OC(=O)c1c(Cl)cccc1Cl)Cl
• InChI: InChI=1S/C26H12Cl6O6S/c27-13-7-9-19(37-25(33)23-15(29)3-1-4-16(23)30)21(11-13)39(35,36)22-12-14(28)8-10-20(22)38-26(34)24-17(31)5-2-6-18(24)32/h1-12H
• InChIKey: FJLNIEHQWVUAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyloxy)benzenesulfonyl]phenyl 2,6-dichlorobenzoate
• IUPAC传统名: 4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyloxy)benzenesulfonyl]phenyl 2,6-dichlorobenzoate
• 别名: 4-chloro-2-({5-chloro-2-[(2,6-dichlorobenzoyl)oxy]phenyl}sulphonyl)phenyl 2,6-dichlorobenzoate

登记号

• MDL号: MFCD00116268
• PubChem SID: 162043575
• PubChem CID: 2774301

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 9.875219
• LogD (pH = 7.4): 9.875219
• Log P: 9.875219
• 摩尔折射率: 152.0248 cm^3
• 极化性: 60.256104 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false