查数据/反应详情

HRID126398

反应详情

EQUATION

反应方程式

HRID 126398 的结构方程式

REACTANTS

反应物

2

结构：FC(F)(F)c1ccc(S)cc1

4-(Trifluoromethyl)thiophenol

C7H5F3S

结构：CC(=O)OC1CSC(Br)C(OC(C)=O)C1OC(C)=O

未命名化合物

PRODUCTS

生成物

1

结构：CC(=O)OC1CSC(Sc2ccc(C(F)(F)F)cc2)C(OC(C)=O)C1OC(C)=O

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9f940bdb74364dbd9eece4917d0bee13
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:12]([CH3:13])(=[O:14])[O:15][CH:16]1[CH:17]([Br:30])[S:18][CH2:19][CH:20]([O:26][C:27]([CH3:28])=[O:29])[CH:21]1[O:22][C:23]([CH3:24])=[O:25].[F:1][C:2]([c:3]1[cH:4][cH:5][c:6]([SH:9])[cH:7][cH:8]1)([F:10])[F:11]>>[F:1][C:2]([c:3]1[cH:4][cH:5][c:6]([S:9][CH:17]2[CH:16]([O:15][C:12]([CH3:13])=[O:14])[CH:21]([O:22][C:23]([CH3:24])=[O:25])[CH:20]([O:26][C:27]([CH3:28])=[O:29])[CH2:19][S:18]2)[cH:7][cH:8]1)([F:10])[F:11]

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