化合物信息

ID:94095

基本信息
化学结构
MolImage
分子式
C₂₂H₆F₄₀O₄S
分子量
1126.281768
精确质量
1125.93480847
电荷
0
InChI
InChI=1S/C22H6F40O4S/c23-3(24)7(31,32)11(39,40)15(47,48)19(55,56)21(59,60)17(51,52)13(43,44)9(35,36)5(27,28)1-65-67(63,64)66-2-6(29,30)10(37,38)14(45,46)18(53,54)22(61,62)20(57,58)16(49,50)12(41,42)8(33,34)4(25)26/h3-4H,1-2H2
InChIKey
LPSCZEZGYNWAJV-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(C(C(C(C(COS(=O)(=O)OCC(C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
FC(C(C(C(C(C(C(C(C(C(COS(=O)(=O)OCC(C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
计算属性
JChem
Acid pKa
19.485748
质子受体
2
质子供体
0
LogD (pH = 5.5)
13.45861
LogD (pH = 7.4)
13.45861
Log P
13.45861
摩尔折射率
115.8802
极化性
47.86539
极化表面积
52.6
可自由旋转的化学键
24
里宾斯基五规则
false
数据来源
名称和标识
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化合物性质
分子相关蛋白质
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分子图谱
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描述信息
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参考文献
生物活性
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