HRID163117

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

HCID11474

Piconol

C6H7NO

HCID4622928

Cyanomethylenetributylphosphorane

C14H28NP

HCID9901028

2-[(4-Chlorobenzene-1-sulfonyl)methyl]-1,4-difluorobenzene

C13H9ClF2O2S

PRODUCTS

生成物

结构：O=S(=O)(c1ccc(Cl)cc1)C(Cc1ccccn1)c1cc(F)ccc1F

HCID59750877

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-dcf6a4a8a1804ed58d8897153e13e5f0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[C:28]([CH:29]=[P:30]([CH2:31][CH2:32][CH2:33][CH3:34])([CH2:35][CH2:36][CH2:37][CH3:38])[CH2:39][CH2:40][CH2:41][CH3:42])#[N:43].[C:50]([O:51][CH2:52][CH3:53])(=[O:54])[CH3:55].[CH3:44][CH2:45][CH2:46][CH2:47][CH2:48][CH3:49].[CH3:56][c:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1.[Cl:1][c:2]1[cH:3][cH:4][c:5]([S:8](=[O:9])(=[O:10])[CH2:11][c:12]2[c:13]([F:19])[cH:14][cH:15][c:16]([F:18])[cH:17]2)[cH:6][cH:7]1.[n:20]1[c:21]([CH2:26][OH:27])[cH:22][cH:23][cH:24][cH:25]1>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([S:8](=[O:9])(=[O:10])[CH:11]([c:12]2[c:13]([F:19])[cH:14][cH:15][c:16]([F:18])[cH:17]2)[CH2:26][c:21]2[n:20][cH:25][cH:24][cH:23][cH:22]2)[cH:6][cH:7]1