Benzene → HCID 53916505, compound

HRID 1145618Notes

Reaction equation

HRID 1145618 reaction equation
[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[c:10]([CH2:23][CH2:24][CH:25]([OH:26])[c:27]2[c:28]([O:44][CH2:45][c:46]3[cH:47][cH:48][cH:49][cH:50][cH:51]3)[c:29]([CH3:43])[c:30]([CH3:42])[c:31]([O:34][CH2:35][c:36]3[cH:37][cH:38][cH:39][cH:40][cH:41]3)[c:32]2[CH3:33])[cH:11][cH:12][c:13]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:14]1.[OH2:63].[c:52]1([CH3:53])[cH:54][cH:55][c:56]([S:57]([OH:58])(=[O:59])=[O:60])[cH:61][cH:62]1.[cH:64]1[cH:65][cH:66][cH:67][cH:68][cH:69]1>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[c:10]([CH2:23][CH:24]=[CH:25][c:27]2[c:28]([O:44][CH2:45][c:46]3[cH:47][cH:48][cH:49][cH:50][cH:51]3)[c:29]([CH3:43])[c:30]([CH3:42])[c:31]([O:34][CH2:35][c:36]3[cH:37][cH:38][cH:39][cH:40][cH:41]3)[c:32]2[CH3:33])[cH:11][cH:12][c:13]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:14]1

Participants

5

Reactant 4

HCID 241BenzeneHCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 10996014HCID 10996014, compound

Product 1

HCID 53916505HCID 53916505, compound

Sources & evidence

ORD record
ord-ef7885e016294ee68684b5f0777684b1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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