p-Toluenesulfonic acid → p-Toluenesulfonate

HRID 202223Notes

Reaction equation

HRID 202223 reaction equation
[CH2:24]([CH3:25])[N:26]([CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH3:33])[CH2:34][CH3:35].[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:8](=[O:9])(=[O:10])[OH:11])[cH:6][cH:7]1.[CH3:36][C:37]#[N:38].[Cl:12][c:13]1[cH:14][cH:15][c:16]([CH2:19][CH:20]=[CH:21][CH2:22][OH:23])[cH:17][cH:18]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:8](=[O:9])(=[O:10])[O-:11])[cH:6][cH:7]1.[Cl:12][c:13]1[cH:14][cH:15][c:16]([CH2:19][CH:20]=[CH:21][CH2:22][N+:26]([CH2:24][CH3:25])([CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH3:33])[CH2:34][CH3:35])[cH:17][cH:18]1

Participants

6

Reactant 4

HCID 6101p-Toluenesulfonic acidHCID 6342AcetonitrileHCID 12496130N,N-Diethyl-1-heptanamineHCID 543033904-(4-Chlorophenyl)but-2-en-1-ol

Product 2

HCID 85570p-ToluenesulfonateHCID 541831744-(4-Chlorophenyl)but-2-enyl-diethyl-heptylazanium

Sources & evidence

ORD record
ord-e9164068f8fb4ee384bc3bd3248ba377
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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