化合物信息

ID:95467

基本信息
化学结构
MolImage
分子式
C₂₇H₁₄F₂₄O₆S₂
分子量
954.4881368
精确质量
953.98485745
电荷
0
InChI
InChI=1S/C27H14F24O6S2/c28-16(29)20(36,37)24(44,45)26(48,49)22(40,41)18(32,33)8-56-58(52,53)12-1-3-14-10(6-12)5-11-7-13(2-4-15(11)14)59(54,55)57-9-19(34,35)23(42,43)27(50,51)25(46,47)21(38,39)17(30)31/h1-4,6-7,16-17H,5,8-9H2
InChIKey
UKZASYGGARTPKI-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(COS(=O)(=O)c1ccc2c(c1)Cc1c2ccc(c1)S(=O)(=O)OCC(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
Isomeric Smiles
S(=O)(=O)(c1ccc2c(c1)Cc1c2ccc(c1)S(=O)(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
计算属性
JChem
Acid pKa
14.151091
质子受体
4
质子供体
0
LogD (pH = 5.5)
10.795853
LogD (pH = 7.4)
10.795853
Log P
10.795853
摩尔折射率
140.8838
极化性
55.89548
极化表面积
86.74
可自由旋转的化学键
18
里宾斯基五规则
false
数据来源
名称和标识
数据登录号
化合物性质
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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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