CAS 133609-46-8|methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoate|Perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetra-ox...

基本信息

化学结构

分子式

C₁₆H₃F₂₉O₆

分子量

842.1451128

精确质量

841.9466562

电荷

InChI

InChI=1S/C16H3F29O6/c1-47-2(46)3(17,8(23,24)25)48-14(40,41)5(20,10(29,30)31)50-16(44,45)7(22,12(35,36)37)51-15(42,43)6(21,11(32,33)34)49-13(38,39)4(18,19)9(26,27)28/h1H3

InChIKey

XCSZRHBSQLYKOK-UHFFFAOYSA-N

Canonic Smiles

COC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F

Isomeric Smiles

O=C(C(OC(C(OC(C(OC(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)OC

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

11.302213

LogD (pH = 7.4)

11.302213

Log P

11.302213

摩尔折射率

90.3522

极化性

35.184566

极化表面积

63.22

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

methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoate

IUPAC标准名

methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoate

别名

Perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetra-oxapentadecanoic acid, methyl esterMethyl perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetraoxapentadecanoate 97%HFPO pentamer, methyl ester

名称和标识

数据登录号

CAS号

MDL号

PubChem SID

PubChem CID

数据登录号