Ammonium → 4-(4-Isopropyl-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal

HRID 89581Notes

Reaction equation

HRID 89581 reaction equation
[CH3:62][CH2:63][N:64]([CH2:65][CH3:66])[CH2:67][CH3:68].[CH3:69][S:70](=[O:71])[CH3:72].[CH:1]([CH3:2])([CH3:3])[c:4]1[cH:5][c:6]([O:22][CH3:23])[c:7]([CH:10]([CH2:11][C:12]([CH2:13][OH:14])([C:15]([F:16])([F:17])[F:18])[OH:19])[CH2:20][CH3:21])[cH:8][cH:9]1.[CH:24]([c:25]1[cH:26][cH:27][c:28]([CH:29]([CH3:30])[CH:31]([CH3:32])[C:33]([OH:34])([C:35]([F:36])([F:37])[F:38])[CH2:39][OH:40])[c:41]([O:42][CH3:43])[cH:44]1)([CH3:45])[CH3:46].[Cl-:57].[Cl:59][CH2:60][Cl:61].[NH4+:58].[S:47](=[O:48])(=[O:49])=[O:50].[cH:51]1[cH:52][cH:53][n:54][cH:55][cH:56]1>>[CH:1]([CH3:2])([CH3:3])[c:4]1[cH:5][c:6]([O:22][CH3:23])[c:7]([CH:10]([CH2:11][C:12]([CH:13]=[O:14])([C:15]([F:16])([F:17])[F:18])[OH:19])[CH2:20][CH3:21])[cH:8][cH:9]1

Participants

10

Reactant 9

HCID 223AmmoniumHCID 312ChlorideHCID 679Dimethyl SulfoxideHCID 1049PyridineHCID 6344DichloromethaneHCID 8471TriethylamineHCID 24682Sulfur trioxideHCID 669694324-(4-Isopropyl-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexan-1-olHCID 669696864-(4-Isopropyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentan-1-ol

Product 1

HCID 866153304-(4-Isopropyl-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal

Sources & evidence

ORD record
ord-3776b792d13743be82ff0498d1bf43ef
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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