1,4-bis({3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl}) (2E)-but-2-enedioate

• ChemBase编号: 11829
• 分子式: C26H22F26O4S2
• 平均质量: 956.5389632
• 单一同位素质量: 956.0544349
• SMILES: C(=O)(/C=C/C(=O)OCCCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCCCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(/C=C/C(=O)OCCCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCCCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C26H22F26O4S2/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)5-11-57-9-1-7-55-13(53)3-4-14(54)56-8-2-10-58-12-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h3-4H,1-2,5-12H2/b4-3+
• InChIKey: TYMGDYKDZSSLJM-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-bis({3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl}) (2E)-but-2-enedioate; 1,4-bis({3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl}) but-2-enedioate
• IUPAC传统名: 1,4-bis({3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl}) (2E)-but-2-enedioate; 1,4-bis({3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl}) but-2-enedioate
• 别名: Bis[3-(1H,1H,2H,2H-perfluorooctylthio)propyl] fumarate; Bis[3-(1H,1H,2H,2H-perfluorooctylthio)propyl]fumarate

登记号

• CAS号: 56927-83-4
• MDL号: MFCD01320740
• PubChem SID: 160975136
• PubChem CID: 5702806

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 11.983683
• LogD (pH = 7.4): 11.983683
• Log P: 11.983683
• 摩尔折射率: 144.402 cm^3
• 极化性: 54.310883 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 51-52°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%