3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole

Base Information

• Chemical Name: 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole
• CAS No.: 340267-36-9
• Molecular Formula: C17H12F3NO3S
• Molecular Weight: 367.34200
• DSSTox Substance ID: DTXSID40439810
• Nikkaji Number: J1.858.162K
• Wikidata: Q82255893
• Pharos Ligand ID: AUXB1PKDVD8V
• ChEMBL ID: CHEMBL97943

Synonyms:3-(4-methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole;CAY 10404;CAY-10404;CAY10104

Chemical Property of 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole

Chemical Property:

• PSA: 68.55000
• LogP: 5.51170
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 367.04899890
• Heavy Atom Count: 25
• Complexity: 547

Purity/Quality:

97% ^*data from raw suppliers

CAY10404 99.79% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)C2=NOC(=C2C3=CC=CC=C3)C(F)(F)F

Technology Process of 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole

There total 4 articles about 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-(4-methylsulfanyl-phenyl)-4-phenyl-5-trifluoromethyl-isoxazole (340267-69-8) → 3-(4-methylsulphonylphenyl)-4-phenyl-5-trifluoromethylisoxazol (340267-36-9)

Guidance literature:

With oxone; In methanol; water; at 70 ℃; for 0.0333333h;

DOI:10.1016/j.bmcl.2005.06.080

Reference yield:

4-(4-phenyl-5-trifluoromethyl-isoxazol-3-yl)-benzenethiol → 3-(4-methylsulphonylphenyl)-4-phenyl-5-trifluoromethylisoxazol (340267-36-9)

Guidance literature:

Multi-step reaction with 3 steps

1: pyridine / CH₂Cl₂ / 0.5 h / 0 °C

2: tetrabutylammonium hydroxide / tetrahydrofuran / 0.08 h / 20 °C

3: Oxone(R) / methanol; H₂O / 0.03 h / 70 °C

With pyridine; oxone; tetra(n-butyl)ammonium hydroxide; In tetrahydrofuran; methanol; dichloromethane; water;

DOI:10.1016/j.bmcl.2005.06.080

Reference yield:

3-(4-methanesulfinyl-phenyl)-4-phenyl-5-trifluoromethyl-isoxazole (866336-05-2) → 3-(4-methylsulphonylphenyl)-4-phenyl-5-trifluoromethylisoxazol (340267-36-9)

Guidance literature:

Multi-step reaction with 4 steps

1: (CF₃CO)2O; 2,6-lutidine / acetonitrile / 1 h / -20 °C

2: pyridine / CH₂Cl₂ / 0.5 h / 0 °C

3: tetrabutylammonium hydroxide / tetrahydrofuran / 0.08 h / 20 °C

4: Oxone(R) / methanol; H₂O / 0.03 h / 70 °C

With pyridine; 2,6-dimethylpyridine; oxone; tetra(n-butyl)ammonium hydroxide; trifluoroacetic anhydride; In tetrahydrofuran; methanol; dichloromethane; water; acetonitrile;

DOI:10.1016/j.bmcl.2005.06.080

upstream raw materials:

3-(4-methylsulfanyl-phenyl)-4-phenyl-5-trifluoromethyl-isoxazole

3-(4-methanesulfinyl-phenyl)-4-phenyl-5-trifluoromethyl-isoxazole

thiobutyric acid S-[4-(4-phenyl-5-trifluoromethyl-isoxazol-3-yl)-phenyl] ester

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