Benzenesulfonyl fluoride, 3-(chlorosulfonyl)-

Base Information

• Chemical Name: Benzenesulfonyl fluoride, 3-(chlorosulfonyl)-
• CAS No.: 2489-52-3
• Molecular Formula: C6H4 Cl F O4 S2
• Molecular Weight: 258.679
• Hs Code.: 2904909090
• European Community (EC) Number: 219-643-5
• NSC Number: 310025
• DSSTox Substance ID: DTXSID1062461
• Nikkaji Number: J41.350J
• Wikidata: Q81990048
• Mol file: 2489-52-3.mol

Synonyms:Benzenesulfonyl fluoride, 3-(chlorosulfonyl)-;2489-52-3;m-Benzenedisulfonyl chloride fluoride;3-chlorosulfonylbenzenesulfonyl fluoride;Benzene-1,3-disulfonyl chloride fluoride;m-Fluorosulfonylbenzenesulfonyl chloride;Benzenesulfonyl chloride, m-(fluorosulfonyl)-;m-(Fluorosulfonyl)benzenesulfonyl chloride;EINECS 219-643-5;NSC 310025;BRN 2378859;3-Fluorosulphonylbenzenesulphonyl chloride;3-(chlorosulfonyl)benzene-1-sulfonyl fluoride;SCHEMBL6514924;DTXSID1062461;ZPGHDPUCQANFAD-UHFFFAOYSA-;NSC310025;3-Fluorosulfonylbenzenesulfonylchloride;AKOS040750758;3-fluorosulfonylbenzenesulfonyl chloride;NSC-310025;3-(Chlorosulfonyl)benzenesulfonyl fluoride;LS-32140;meta-Fluorosulfonylbenzenesulfonyl chloride;3-(chlorosulfonyl)benzene-1-sulfonylfluoride;3-(Chlorosulfonyl)benzenesulfonyl fluoride #;EN300-141938;Z1715309110

Chemical Property of Benzenesulfonyl fluoride, 3-(chlorosulfonyl)-

Chemical Property:

• Vapor Pressure: 0.000408mmHg at 25°C
• Boiling Point: 326.5°Cat760mmHg
• Flash Point: 151.3°C
• PSA: 85.04000
• Density: 1.649g/cm³
• LogP: 3.43390
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 257.9223568
• Heavy Atom Count: 14
• Complexity: 391

Purity/Quality:

99% ^*data from raw suppliers

Benzenesulfonylfluoride,3-(chlorosulfonyl)- ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)Cl)S(=O)(=O)F

Technology Process of Benzenesulfonyl fluoride, 3-(chlorosulfonyl)-

There total 3 articles about Benzenesulfonyl fluoride, 3-(chlorosulfonyl)- 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: 85.0%

3-amino-benzenesulfonyl fluoride (368-50-3) → 3-(fluorosulfonyl)benzenesulfonyl chloride (2489-52-3)

Guidance literature:

3-amino-benzenesulfonyl fluoride; With hydrogenchloride; sodium nitrite; In water; at -10 - 20 ℃; for 0.333333h;

With thionyl chloride; copper(l) chloride; In water; at -5 ℃; for 3h;

DOI:10.1021/acscombsci.8b00130

Reference yield:

3-nitrobenzene-1-sulfonyl fluoride (349-78-0) → 3-(fluorosulfonyl)benzenesulfonyl chloride (2489-52-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: hydrogen; 5%-palladium/activated carbon / methanol / 72 h / 50 °C / Autoclave

2.1: sodium nitrite; hydrogenchloride / water / 0.33 h / -10 - 20 °C

2.2: 3 h / -5 °C

With hydrogenchloride; 5%-palladium/activated carbon; hydrogen; sodium nitrite; In methanol; water; 2.2: |Sandmeyer Reaction;

DOI:10.1021/acscombsci.8b00130

Reference yield:

3-nitrobenzenesulphonyl chloride (121-51-7) → 3-(fluorosulfonyl)benzenesulfonyl chloride (2489-52-3)

Guidance literature:

Multi-step reaction with 3 steps

1.1: potassium fluoride; triethylamine / water; dichloromethane / 4 h / 20 °C

2.1: hydrogen; 5%-palladium/activated carbon / methanol / 72 h / 50 °C / Autoclave

3.1: sodium nitrite; hydrogenchloride / water / 0.33 h / -10 - 20 °C

3.2: 3 h / -5 °C

With hydrogenchloride; potassium fluoride; 5%-palladium/activated carbon; hydrogen; triethylamine; sodium nitrite; In methanol; dichloromethane; water; 3.2: |Sandmeyer Reaction;

DOI:10.1021/acscombsci.8b00130

upstream raw materials:

3-amino-benzenesulfonyl fluoride

3-nitrobenzene-1-sulfonyl fluoride

3-nitrobenzenesulphonyl chloride

Downstream raw materials:

3-{3-[2-(2-Hexadecyloxy-phenylcarbamoyl)-acetyl]-phenylsulfamoyl}-benzenesulfonyl fluoride

C₁₃H₁₀FNO₅S₂

1,3-benzenedisulfonyl difluoride

3-Fluorosulfonyl-benzenesulfinic acid

Refernces