Acetone → Benzenesulfonic Acid

HRID 676789Notes

Reaction equation

HRID 676789 reaction equation
[Br:2][c:3]1[c:4]([O:16][CH2:17][CH2:18][O:19][CH3:20])[cH:5][c:6]([CH2:7][CH:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1.[C:75]([O:76][CH2:77][CH2:78][CH2:79][CH3:80])(=[O:81])[CH3:82].[CH3:53][N:54]1[CH2:55][CH2:56][CH2:57][CH2:58][C:59]1=[O:60].[CH3:71][C:72](=[O:73])[CH3:74].[CH3:83][c:84]1[cH:85][cH:86][cH:87][cH:88][cH:89]1.[ClH:1].[K+:22].[K+:51].[K+:52].[O:90]1[CH2:91][CH2:92][CH2:93][CH2:94]1.[OH-:21].[OH2:95].[P:46]([O-:47])([O-:48])([OH:49])=[O:50].[c:61]1([S:62]([OH:63])(=[O:64])=[O:65])[cH:66][cH:67][cH:68][cH:69][cH:70]1.[cH:23]1[cH:24][cH:25][c:26]([S:29](=[O:30])(=[O:31])[O:32][CH2:33][CH2:34][c:35]2[cH:36][c:37]3[c:42]([cH:43][cH:44]2)[O:41][CH2:40][CH2:39][C:38]3=[O:45])[cH:27][cH:28]1>>[Br:2][c:3]1[c:4]([O:16][CH2:17][CH2:18][O:19][CH3:20])[cH:5][c:6]([CH2:7][CH:8]2[CH2:9][CH2:10][N:11]([CH2:33][CH2:34][c:35]3[cH:36][c:37]4[c:42]([cH:43][cH:44]3)[O:41][CH2:40][CH2:39][C:38]4=[O:45])[CH2:12][CH2:13]2)[cH:14][cH:15]1.[cH:23]1[cH:24][cH:25][c:26]([S:29](=[O:30])(=[O:31])[OH:32])[cH:27][cH:28]1

Participants

15

Reactant 13

HCID 180AcetoneHCID 313Hydrochloric AcidHCID 813Potassium Cation3×HCID 961HydroxideHCID 962WaterHCID 1140TolueneHCID 7371Benzenesulfonic AcidHCID 8028TetrahydrofuranHCID 13603N-Methyl-2-piperidoneHCID 31272Butyl AcetateHCID 3681305Hydrogen phosphateHCID 59318289HCID 59318289, compoundHCID 86641482HCID 86641482, compound

Product 2

HCID 7371Benzenesulfonic AcidHCID 44182694HCID 44182694, compound

Sources & evidence

ORD record
ord-4a2f27e96f6f4123b315b8e9469e66f9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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