1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-(2-cyano-3-(trifluoromethyl)phenoxy)phenyl ester

Base Information

• Chemical Name: 1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-(2-cyano-3-(trifluoromethyl)phenoxy)phenyl ester
• CAS No.: 406205-74-1
• Molecular Formula: C18H13F6NO4S
• Molecular Weight: 453.35600
• UNII: 5FO5Z101GU
• DSSTox Substance ID: DTXSID701027444
• Wikipedia: BAY_59-3074
• Wikidata: Q4834701
• Pharos Ligand ID: A7NN2N6UTMYP
• ChEMBL ID: CHEMBL1354658
• Mol file: 406205-74-1.mol

Synonyms:3-(2-cyano-3-(trifluoromethyl)phenoxy)phenyl-4,4,4-trifluoro-1-butanesulfonate;BAY 59-3074

Chemical Property of 1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-(2-cyano-3-(trifluoromethyl)phenoxy)phenyl ester

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 490.569oC at 760 mmHg
• Flash Point: 250.488oC
• PSA: 84.77000
• Density: 1.496g/cm3
• LogP: 6.50128
• Storage Temp.: Store at +4°C
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 453.04694804
• Heavy Atom Count: 30
• Complexity: 709

Purity/Quality:

98%Min ^*data from raw suppliers

Bay59-3074 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)OS(=O)(=O)CCCC(F)(F)F)OC2=CC=CC(=C2C#N)C(F)(F)F
• Uses: Bay 59-3074, is a novel cannabinoid CB1/CB2 receptor partial agonist with antihyperalgesic and antiallodynic effects.

Technology Process of 1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-(2-cyano-3-(trifluoromethyl)phenoxy)phenyl ester

There total 4 articles about 1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-(2-cyano-3-(trifluoromethyl)phenoxy)phenyl ester 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: 67.0%

C46H49AuF9N3O4S → BAY 59-3074 (406205-74-1)

Guidance literature:

With tris(pentafluorophenyl)borate; In dichloromethane;

DOI:10.1126/science.aan1411

Reference yield:

bromo-(4-((3-(2-cyano-3-(trifluoromethyl)phenoxy)phenoxy)sulfonyl)-1,1-difluorobutyl)-trifluoromethyl-1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidenegold(III) → BAY 59-3074 (406205-74-1)

Guidance literature:

Multi-step reaction with 2 steps

1: dichloromethane; methanol

2: tris(pentafluorophenyl)borate; potassium fluoride; [2.2.2]cryptande / dichloromethane

With potassium fluoride; tris(pentafluorophenyl)borate; [2.2.2]cryptande; In methanol; dichloromethane;

DOI:10.1126/science.aan1411

Reference yield:

acetato-(4-((3-(2-cyano-3-(trifluoromethyl)phenoxy)phenoxy)sulfonyl)-1,1-difluorobutyl)-trifluoromethyl-1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidenegold(III) → BAY 59-3074 (406205-74-1)

Guidance literature:

With potassium fluoride; tris(pentafluorophenyl)borate; [2.2.2]cryptande; In dichloromethane;

DOI:10.1126/science.aan1411

Refernces

• 1、 -. "Phenoxyphenyl alkanesulphonates". . . Retrieved 2008/06/13.