5-{[(Trifluoromethyl)sulfanyl]sulfonyl}benzene-1,3-dicarboxylic acid

Base Information

• Chemical Name: 5-{[(Trifluoromethyl)sulfanyl]sulfonyl}benzene-1,3-dicarboxylic acid
• CAS No.: 17041-80-4
• Molecular Formula: C9H5F3O6S2
• Molecular Weight: 330.2576
• NSC Number: 124785
• DSSTox Substance ID: DTXSID90298636
• Wikidata: Q82040557
• Mol file: 17041-80-4.mol

Synonyms:17041-80-4;5-{[(trifluoromethyl)sulfanyl]sulfonyl}benzene-1,3-dicarboxylic acid;NSC124785;DTXSID90298636;NSC-124785

Chemical Property of 5-{[(Trifluoromethyl)sulfanyl]sulfonyl}benzene-1,3-dicarboxylic acid

Chemical Property:

• Vapor Pressure: 4.02E-10mmHg at 25°C
• Boiling Point: 482.5°Cat760mmHg
• Flash Point: 245.6°C
• Density: 1.769g/cm³
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 329.94796471
• Heavy Atom Count: 20
• Complexity: 473

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(=O)O)S(=O)(=O)SC(F)(F)F)C(=O)O

Technology Process of 5-{[(Trifluoromethyl)sulfanyl]sulfonyl}benzene-1,3-dicarboxylic acid

There total 1 articles about 5-{[(Trifluoromethyl)sulfanyl]sulfonyl}benzene-1,3-dicarboxylic acid 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:

Trifluoromethylsulfenyl chloride (421-17-0) + (3,5-C6H3(COOH)2SO2)2Zn → 3,5-C6H3(COOH)2SO2SCF3 (17041-80-4)

Guidance literature:

With N,N-dimethyl-formamide; In diethyl ether;

DOI:10.1021/jm00318a044

Reference yield:

toluene-3-thiol (108-40-7) + 3,5-C6H3(COOH)2SO2SCF3 (17041-80-4) → 5-m-Tolylsulfanylthiosulfonyl-isophthalic acid (17046-81-0)

Guidance literature:

In ethanol;

DOI:10.1021/jm00318a044

upstream raw materials:

Trifluoromethylsulfenyl chloride

Downstream raw materials:

5-m-Tolylsulfanylthiosulfonyl-isophthalic acid

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