Acetic Acid → Ethyl 2-sulfo-1-cycloheptene-1-carboxylate

HRID 99188Notes

Reaction equation

HRID 99188 reaction equation
[B:5]([O:6][O-:7])([O-:8])[O-:9].[CH3:26][C:27](=[O:28])[OH:29].[Na+:10].[Na+:11].[Na+:12].[OH2:1].[OH2:2].[OH2:3].[OH2:4].[SH:13][C:14]1=[C:15]([C:21](=[O:22])[O:23][CH2:24][CH3:25])[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1>>[O:1]=[S:13](=[O:2])([OH:3])[C:14]1=[C:15]([C:21](=[O:22])[O:23][CH2:24][CH3:25])[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1

Participants

6

Reactant 5

HCID 176Acetic AcidHCID 923Sodium ion3×HCID 962Water4×HCID 114994041-Cycloheptene-1-carboxylic acid, 2-mercapto-, ethyl esterHCID 178526934HCID 178526934, compound

Product 1

HCID 18380056Ethyl 2-sulfo-1-cycloheptene-1-carboxylate

Sources & evidence

ORD record
ord-4121c0a6e356458ca3f21374203543e1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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