Sodium ion → 3,3,3-Trifluoro-2-[4-(2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol

HRID 1540191Notes

Reaction equation

HRID 1540191 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]([C:8]([CH2:9][OH:10])([C:11]([F:12])([F:13])[F:14])[OH:15])[cH:6][cH:7]1.[CH3:126][c:127]1[cH:128][cH:129][cH:130][cH:131][cH:132]1.[CH3:16][CH:17]1[CH2:18][N:19]([S:23](=[O:24])(=[O:25])[c:26]2[s:27][cH:28][cH:29][cH:30]2)[CH2:20][CH2:21][NH:22]1.[CH3:31][C:32]([CH3:33])([O-:34])[CH3:35].[CH:37]1([P:38]([CH:39]2[CH2:40][CH2:41][CH2:42][CH2:43][CH2:44]2)[c:45]2[cH:46][cH:47][cH:48][cH:49][c:50]2-[c:51]2[c:52]([O:53][CH:54]([CH3:55])[CH3:56])[cH:57][cH:58][cH:59][c:60]2[O:61][CH:62]([CH3:63])[CH3:64])[CH2:65][CH2:66][CH2:67][CH2:68][CH2:69]1.[Na+:36].[O:108]=[C:109]([CH:110]=[CH:111][c:112]1[cH:113][cH:114][cH:115][cH:116][cH:117]1)[CH:118]=[CH:119][c:120]1[cH:121][cH:122][cH:123][cH:124][cH:125]1.[O:72]=[C:73]([CH:74]=[CH:75][c:76]1[cH:77][cH:78][cH:79][cH:80][cH:81]1)[CH:82]=[CH:83][c:84]1[cH:85][cH:86][cH:87][cH:88][cH:89]1.[O:90]=[C:91]([CH:92]=[CH:93][c:94]1[cH:95][cH:96][cH:97][cH:98][cH:99]1)[CH:100]=[CH:101][c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1.[Pd:70].[Pd:71]>>[c:2]1([N:22]2[CH:17]([CH3:16])[CH2:18][N:19]([S:23](=[O:24])(=[O:25])[c:26]3[s:27][cH:28][cH:29][cH:30]3)[CH2:20][CH2:21]2)[cH:3][cH:4][c:5]([C:8]([CH2:9][OH:10])([C:11]([F:12])([F:13])[F:14])[OH:15])[cH:6][cH:7]1

Participants

9

Reactant 8

HCID 923Sodium ionHCID 1140TolueneHCID 23938Palladium2×HCID 95417Dibenzylidene acetone3×HCID 45749132-Methylpropan-2-olateHCID 162179852-Dicyclohexylphosphino-2',6'-diisopropoxybiphenylHCID 601376703-Methyl-1-thiophen-2-ylsulfonylpiperazineHCID 665825852-(4-Bromophenyl)-3,3,3-trifluoro-1,2-propanediol

Product 1

HCID 764622883,3,3-Trifluoro-2-[4-(2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol

Sources & evidence

ORD record
ord-42a15668798c49278878d81e08c56ba8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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