CAS 56927-83-4|1,4-bis({3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]propyl}) (2E)-but-2-enedioate|Bis[3-(1H,1H,2H,2H-perfluorooctylthio)propyl] fumarate|1,4-bis({3-[(3,3,4,4,5,5,6,6,7,...

基本信息

化学结构

分子式

C₂₆H₂₂F₂₆O₄S₂

分子量

956.5389632

精确质量

956.0544349

电荷

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

Canonic 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

Isomeric 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

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

11.983683

LogD (pH = 7.4)

11.983683

Log P

11.983683

摩尔折射率

144.402

极化性

54.310883

极化表面积

52.6

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

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] fumarateBis[3-(1H,1H,2H,2H-perfluorooctylthio)propyl]fumarate

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

名称和标识

数据登录号

CAS号

MDL号

PubChem SID

PubChem CID

数据登录号

化合物性质