Acetic Acid → HCID 23076934, compound

HRID 1535318Notes

Reaction equation

HRID 1535318 reaction equation
[C:52](#[N:53])[c:54]1[cH:55][c:56]([C:57](=[O:58])[O:59][CH:60]([CH3:61])[CH3:62])[cH:63][cH:64][cH:65]1.[C:71](=[O:72])([O-:73])[OH:74].[C:76](=[O:77])([O-:78])[O-:79].[CH2:20]([O:21][C:22](=[O:23])[c:24]1[cH:25][cH:26][cH:27][c:28]([C:29]2=[N:49][C:46]([CH3:47])([CH3:48])[CH2:45][c:31]3[c:30]2[c:44]2[c:38]([c:33]([S:34][CH2:35][CH2:36][CH3:37])[cH:32]3)[O:39][C:40]([CH3:41])([CH3:42])[CH2:43]2)[cH:50]1)[CH3:51].[CH3:1][C:2]1([CH3:19])[O:3][c:4]2[c:5]([cH:7][c:8]([CH:15]=[C:16]([CH3:17])[CH3:18])[cH:9][c:10]2[S:11][CH2:12][CH2:13][CH3:14])[CH2:6]1.[CH3:86][C:87](=[O:88])[OH:89].[CH:91]([OH:92])([CH3:93])[CH3:94].[I:82][CH:83]([CH3:84])[CH3:85].[K+:80].[K+:81].[Na+:75].[OH2:90].[S:66](=[O:67])(=[O:68])([OH:69])[OH:70]>>[CH3:1][C:2]1([CH3:19])[O:3][c:4]2[c:5]([c:7]3[c:8]([cH:9][c:10]2[S:11][CH2:12][CH2:13][CH3:14])[CH2:15][C:16]([CH3:17])([CH3:18])[N:53]=[C:52]3[c:54]2[cH:55][c:56]([C:57](=[O:58])[O:59][CH:60]([CH3:61])[CH3:62])[cH:63][cH:64][cH:65]2)[CH2:6]1

Participants

13

Reactant 12

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 813Potassium Cation2×HCID 923Sodium ionHCID 962WaterHCID 1118Sulfuric AcidHCID 3776IsopropanolHCID 6362Isopropyl iodideHCID 19660Carbonate IonHCID 22343777Propan-2-yl 3-cyanobenzoateHCID 22344302HCID 22344302, compoundHCID 69564480HCID 69564480, compound

Product 1

HCID 23076934HCID 23076934, compound

Sources & evidence

ORD record
ord-a1559b402d324cb98a0f48d48b766484
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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