4-chloro-2-{[5-chloro-2-(2,6-dichlorobenzoyloxy)phenyl]sulfanyl}phenyl 2,6-dichlorobenzoate

• ChemBase编号: 78807
• 分子式: C26H12Cl6O4S
• 平均质量: 633.15408
• 单一同位素质量: 629.85874594
• SMILES: S(c1c(ccc(c1)Cl)OC(=O)c1c(cccc1Cl)Cl)c1cc(ccc1OC(=O)c1c(cccc1Cl)Cl)Cl
• Canonical SMILES: O=C(c1c(Cl)cccc1Cl)Oc1ccc(cc1Sc1cc(Cl)ccc1OC(=O)c1c(Cl)cccc1Cl)Cl
• InChI: InChI=1S/C26H12Cl6O4S/c27-13-7-9-19(35-25(33)23-15(29)3-1-4-16(23)30)21(11-13)37-22-12-14(28)8-10-20(22)36-26(34)24-17(31)5-2-6-18(24)32/h1-12H
• InChIKey: YSANEKFHZYZNII-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00116260
• PubChem SID: 162043570
• PubChem CID: 2774295

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 11.109134
• LogD (pH = 7.4): 11.109134
• Log P: 11.109134
• 摩尔折射率: 151.1767 cm^3
• 极化性: 58.728386 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false