Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- N#CC(CCC(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
- InChIKey
- XTSOWVGVTNLCBR-UHFFFAOYSA-N
- 分子式
- C9H9F8NO2S
- 平均分子量
- 347.23 g/mol
- 单同位素质量
- 347.022625
COMPUTED
结构计算性质
- XLogP
- 3.4
- 极性表面积
- 66.3 Ų
- 氢键供体
- 0
- 氢键受体
- 11
- 可旋转键
- 6
- 重原子
- 21
- 形式电荷
- 0
- 复杂度
- 493
ALIASES
名称与别名
SCHEMBL2428094XTSOWVGVTNLCBR-UHFFFAOYSA-N5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanenitrile
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (10/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (10/10) · 10.1039/C8SC04228D
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