HRID204370

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID784

Hydrogen peroxide

H2O2

HCID1119

Sulfur dioxide

O2S

HCID6422

未命名化合物

HCID7628

Boric acid (H3BO3)

H3BO3

HCID7964

Chlorobenzene

C6H5Cl

结构：N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)C(F)(F)F

HCID3078139

Fipronil sulfone

C12H4Cl2F6N4O2S

结构：N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F

HCID9953940

Fipronil sulfide

C12H4Cl2F6N4S

PRODUCTS

生成物

结构：N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F

HCID3352

Fipronil

C12H4Cl2F6N4OS

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9bc6542efc6f48bcae81bc8b169fe8d0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[B:33]([OH:34])([OH:35])[OH:36].[Cl:69][c:70]1[cH:71][cH:72][cH:73][cH:74][cH:75]1.[NH2:39][c:40]1[c:41]([S:59](=[O:60])(=[O:61])[C:62]([F:63])([F:64])[F:65])[c:42]([C:57]#[N:58])[n:43][n:44]1-[c:45]1[c:46]([Cl:56])[cH:47][c:48]([C:52]([F:53])([F:54])[F:55])[cH:49][c:50]1[Cl:51].[NH2:8][c:9]1[n:10](-[c:11]2[c:12]([Cl:13])[cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][c:21]2[Cl:22])[n:23][c:24]([C:25]#[N:26])[c:27]1[S:28][C:29]([F:30])([F:31])[F:32].[O:66]=[S:67]=[O:68].[OH:1][C:2]([C:3]([F:4])([F:5])[F:6])=[O:7].[OH:37][OH:38]>>[NH2:39][c:40]1[c:41]([S:59](=[O:60])[C:62]([F:63])([F:64])[F:65])[c:42]([C:57]#[N:58])[n:43][n:44]1-[c:45]1[c:46]([Cl:56])[cH:47][c:48]([C:52]([F:53])([F:54])[F:55])[cH:49][c:50]1[Cl:51]