Toluene → HCID 67326819, compound

HRID 179779Notes

Reaction equation

HRID 179779 reaction equation
[CH2:1]([CH3:2])[c:3]1[c:4]([NH:25][CH2:26][CH:27]([NH:28][S:29](=[O:30])(=[O:31])[c:32]2[cH:33][cH:34][cH:35][c:36]3[cH:37][cH:38][cH:39][cH:40][c:41]23)[C:42](=[O:43])[O:44][C:45]([CH3:46])([CH3:47])[CH3:48])[n:5][cH:6][n:7][c:8]1[N:9]1[CH2:10][CH2:11][CH:12]([c:15]2[cH:16][cH:17][c:18]3[c:23]([n:24]2)[NH:22][CH2:21][CH2:20][CH2:19]3)[CH2:13][CH2:14]1.[CH3:56][c:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1.[Cl:63][CH2:64][Cl:65].[OH:49][C:50]([C:51]([F:52])([F:53])[F:54])=[O:55]>>[CH2:1]([CH3:2])[c:3]1[c:4]([NH:25][CH2:26][CH:27]([NH:28][S:29](=[O:30])(=[O:31])[c:32]2[cH:33][cH:34][cH:35][c:36]3[cH:37][cH:38][cH:39][cH:40][c:41]23)[C:42](=[O:43])[OH:44])[n:5][cH:6][n:7][c:8]1[N:9]1[CH2:10][CH2:11][CH:12]([c:15]2[cH:16][cH:17][c:18]3[c:23]([n:24]2)[NH:22][CH2:21][CH2:20][CH2:19]3)[CH2:13][CH2:14]1

Participants

5

Reactant 4

HCID 1140TolueneHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 68456965HCID 68456965, compound

Product 1

HCID 67326819HCID 67326819, compound

Sources & evidence

ORD record
ord-db51d62a3dc244db94af4e29bf9f6125
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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