Benzene → Pivalic acid

HRID 160669Notes

Reaction equation

HRID 160669 reaction equation
[C:1]([C:2]([CH3:3])([CH3:4])[CH3:5])(=[O:6])[OH:7].[CH2:8]=[S:9]1[C:10]([CH3:21])([CH3:22])[CH:11]([C:18](=[O:19])[OH:20])[N:12]2[C:13](=[O:17])[C:14](=[O:16])[CH:15]12.[c:23]1([S:29](=[O:30])(=[O:31])[CH2:32][C:33](=[O:34])[CH:35]=[P:36]([c:37]2[cH:38][cH:39][cH:40][cH:41][cH:42]2)([c:43]2[cH:44][cH:45][cH:46][cH:47][cH:48]2)[c:49]2[cH:50][cH:51][cH:52][cH:53][cH:54]2)[cH:24][cH:25][cH:26][cH:27][cH:28]1.[cH:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1>>[C:1]([C:2]([CH3:3])([CH3:4])[CH3:5])(=[O:6])[OH:7].[CH2:8]=[S:9]1[C:10]([CH3:21])([CH3:22])[CH:11]([C:18](=[O:19])[OH:20])[N:12]2[C:13](=[O:17])[C:14](=[CH:35][C:33]([CH2:32][S:29]([c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)(=[O:30])=[O:31])=[O:34])[CH:15]12

Participants

6

Reactant 4

HCID 241BenzeneHCID 6417Pivalic acidHCID 20400049PhenylsulphonylacetylmethylenetriphenylphosphoraneHCID 537068053,3-Dimethyl-4-methylidene-6,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Product 2

HCID 6417Pivalic acidHCID 178503052HCID 178503052, compound

Sources & evidence

ORD record
ord-dfe124afa22448c1b5470fbf239dd647
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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