Isopropanol → Methanesulfonic Acid

HRID 100859Notes

Reaction equation

HRID 100859 reaction equation
[CH3:36][S:37]([OH:38])(=[O:39])=[O:40].[CH:41]([OH:42])([CH3:43])[CH3:44].[NH2:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[c:18]([F:35])[c:19]([NH:23][S:24](=[O:25])(=[O:26])[c:27]4[c:28]([F:34])[cH:29][cH:30][cH:31][c:32]4[F:33])[cH:20][cH:21][cH:22]3)[n:10][c:11]([C:13]([CH3:14])([CH3:15])[CH3:16])[s:12]2)[n:7]1>>[CH3:36][S:37](=[O:38])(=[O:39])[OH:40].[NH2:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[c:18]([F:35])[c:19]([NH:23][S:24](=[O:25])(=[O:26])[c:27]4[c:28]([F:34])[cH:29][cH:30][cH:31][c:32]4[F:33])[cH:20][cH:21][cH:22]3)[n:10][c:11]([C:13]([CH3:14])([CH3:15])[CH3:16])[s:12]2)[n:7]1

Participants

5

Reactant 3

HCID 3776IsopropanolHCID 6395Methanesulfonic AcidHCID 44462760Dabrafenib

Product 2

HCID 6395Methanesulfonic AcidHCID 44462760Dabrafenib

Sources & evidence

ORD record
ord-b831516e47a046579f10650d1e3315b9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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