化合物信息

ID:94089

基本信息
化学结构
MolImage
分子式
C₁₈H₆Cl₂F₃₂O₄S
分子量
997.1577424
精确质量
995.88528807
电荷
0
InChI
InChI=1S/C18H6Cl2F32O4S/c19-17(49,50)15(45,46)13(41,42)11(37,38)9(33,34)7(29,30)5(25,26)3(21,22)1-55-57(53,54)56-2-4(23,24)6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(47,48)18(20,51)52/h53-54H,1-2H2
InChIKey
KWOJTBYUDRLVOK-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(COS(OCC(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)O)F
Isomeric Smiles
S(O)(OCC(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)(F)F)(F)F)(F)F)O
计算属性
JChem
Acid pKa
16.3144
质子受体
4
质子供体
2
LogD (pH = 5.5)
11.876963
LogD (pH = 7.4)
11.876963
Log P
11.876963
摩尔折射率
110.9006
极化性
44.794994
极化表面积
58.92
可自由旋转的化学键
20
里宾斯基五规则
false
数据来源
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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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