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Potassium Carbonate → 2-Methyl-4-methylsulfonyl-3-(4-methylthiophenyl)benzoic Acid

HRID 1386881
Notes
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Reaction equation

HRID 1386881 reaction equation
I[C:2]1[C:3]([CH3:15])=[C:4]([CH:8]=[CH:9][C:10]=1[S:11]([CH3:14])(=[O:13])=[O:12])[C:5]([OH:7])=[O:6].[CH3:16][S:17][C:18]1[CH:23]=[CH:22][C:21](B(O)O)=[CH:20][CH:19]=1.C(=O)([O-])[O-].[K+].[K+].C1(C)C=CC=CC=1P(C1C=CC=CC=1C)C1C=CC=CC=1C.[OH-].[Na+]>C(OCC)(=O)C.CC(O)=O.CC(O)=O.[Pd].CCCCCC.O.C(#N)C>[CH3:15][C:3]1[C:2]([C:21]2[CH:22]=[CH:23][C:18]([S:17][CH3:16])=[CH:19][CH:20]=2)=[C:10]([S:11]([CH3:14])(=[O:13])=[O:12])[CH:9]=[CH:8][C:4]=1[C:5]([OH:7])=[O:6]
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

11

Reactant 5

HCID 11430Potassium CarbonateHCID 14798Sodium HydroxideHCID 80271Tri-o-tolylphosphineHCID 27339594-(Methylthio)phenylboronic acidHCID 211831523-Iodo-2-methyl-4-methylsulfonylbenzoic Acid

Product 1

HCID 538945492-Methyl-4-methylsulfonyl-3-(4-methylthiophenyl)benzoic Acid

Reagents, catalysts & solvents 5

HCID 4144353Palladium (II) acetateCatalystHCID 962WaterSolventHCID 6342AcetonitrileSolventHCID 8058HexaneSolventHCID 8857Ethyl AcetateSolvent

Procedure

A mixture of 5.8 g (17 mmol) of 3-iodo-2-methyl-4-methylsulfonylbenzoic acid, 4.0 g (23.8 mmol) of 4-methylthiophenylboronic acid, 11.7 g (85 mmol) of potassium carbonate, 50 mL of acetonitrile, and 12 mL of water was prepared and purged with nitrogen gas with stirring. The catalyst system, 190 mg (0.85 mmol) of palladium II acetate and 775 g (2.25 mmol) of tri-o-tolylphosphine, was added and the mixture was heated to reflux with stirring for several hours. The mixture was then cooled, basified with dilute aqueous sodium hydroxide solution, extracted with ether, and then acidified with concentrated aqueous hydrochloric acid. The resulting mixture was extracted with ether and the extract was concentrated by evaporation under reduced pressure. The residue was diluted with ethyl acetate and again concentrated by evaporation under reduced pressure. The residue was chromatographed on a preparative C-18 high pressure liquid chromatography (HPLC) column eluting with a 60:40:0.05 mixture of acetonitrile, water, and acetic acid. The product fractions were combined and extracted with ether. The ethereal extracts were concentrated by evaporation under reduced pressure and the residue obtained was diluted with ethyl acetate and again concentrated by evaporation under reduced pressure. The residue obtained was mixed with hexane and the insoluble solids were recovered by filtration and dried to obtain 2.2 g (39 percent of theory) of the title compound as a tan powder melting at 178-179° C.

Workup

  1. customwas prepared
  2. custompurged with nitrogen gas
  3. temperaturethe mixture was heated
  4. temperatureto reflux
  5. stirringwith stirring for several hours
  6. temperatureThe mixture was then cooled
  7. extractionextracted with ether
  8. extractionThe resulting mixture was extracted with ether
  9. concentrationthe extract was concentrated by evaporation under reduced pressure
  10. additionThe residue was diluted with ethyl acetate
  11. concentrationagain concentrated by evaporation under reduced pressure
  12. customThe residue was chromatographed on a preparative C-18 high pressure liquid chromatography (HPLC) column
  13. washeluting with a 60:40:0.05 mixture of acetonitrile, water, and acetic acid
  14. extractionextracted with ether
  15. concentrationThe ethereal extracts were concentrated by evaporation under reduced pressure
  16. customthe residue obtained
  17. concentrationagain concentrated by evaporation under reduced pressure
  18. customThe residue obtained
  19. filtrationthe insoluble solids were recovered by filtration
  20. customdried

Sources & evidence

ORD record
ord-cd705907e96d451194093579b3757f29
Source dataset
uspto-grants-2001_07
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US06265606B1

Reaction notes

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