Methyl 3-(chlorosulfonyl)benzoate

Base Information

• Chemical Name: Methyl 3-(chlorosulfonyl)benzoate
• CAS No.: 63555-50-0
• Molecular Formula: C8H7 Cl O4 S
• Molecular Weight: 234.66
• Hs Code.: 2916399090
• European Community (EC) Number: 689-677-7
• DSSTox Substance ID: DTXSID8069935
• Nikkaji Number: J461.272H
• Wikidata: Q72489476
• Mol file: 63555-50-0.mol

Synonyms:methyl 3-(chlorosulfonyl)benzoate;63555-50-0;methyl 3-chlorosulfonylbenzoate;3-Chlorosulfonyl-benzoic acid methyl ester;Benzoic acid, 3-(chlorosulfonyl)-, methyl ester;Methyl 3-(chlorosulphonyl)benzoate;MFCD06408800;3-chlorosulfonylbenzoic acid methyl ester;Methyl3-(Chlorosulfonyl)benzoate;SCHEMBL119413;DTXSID8069935;AMY9082;Methyl benzoate-3-sulfonyl chloride;AKOS005217933;Boc-L-Styrylalaninedicyclohexylaminesalt;CS-W003283;GS-3538;3-methoxycarbonylbenzenesulfonyl chloride;SY002951;3-(methoxycarbonyl)benzenesulfonyl chloride;BB 0220617;FT-0677899;EN300-27164;A856499;J-522098;3-chlorosulfonyl-benzoic acid methyl ester, AldrichCPR;Z235344799

Chemical Property of Methyl 3-(chlorosulfonyl)benzoate

Chemical Property:

• Boiling Point: 345.6±25.0 °C(Predicted)
• PSA: 68.82000
• Density: 1.431
• LogP: 2.48150
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 233.9753576
• Heavy Atom Count: 14
• Complexity: 306

Purity/Quality:

98% ^*data from raw suppliers

Methyl3-(chlorosulfonyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=CC=C1)S(=O)(=O)Cl
• Uses: Methyl 3-(chlorosulfonyl)benzoate

Technology Process of Methyl 3-(chlorosulfonyl)benzoate

There total 11 articles about Methyl 3-(chlorosulfonyl)benzoate 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: 100.0%

methanol (67-56-1) + 3-chlorosulfonylbenzoyl dichloride (4052-92-0) → methyl 3-chlorosulfonylbenzoate (63555-50-0)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 13h;

Reference yield: 100.0%

methanol (67-56-1) + 3-Carboxybenzenesulfonyl chloride (4025-64-3) → methyl 3-chlorosulfonylbenzoate (63555-50-0)

Guidance literature:

3-Carboxybenzenesulfonyl chloride; With thionyl chloride; at 20 ℃; for 16h; Inert atmosphere;

methanol; at 20 ℃; for 2h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.9b00293

Reference yield: 85.0%

sodium 3-(methoxycarbonyl)benzenesulfonate (2565-10-8) → methyl 3-chlorosulfonylbenzoate (63555-50-0)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; at 80 ℃;

DOI:10.1016/j.ejmech.2018.03.002

upstream raw materials:

methanol

3-chlorosulfonylbenzoyl dichloride

diazomethane

3-Carboxybenzenesulfonyl chloride

Downstream raw materials:

3-(2-Ethoxy-5-oxo-pyrrolidine-1-sulfonyl)-benzoic acid methyl ester

2-butoxy-8-methoxy-9-[4-(3-methoxycarbonylbenzenesulfonamide)butyl]adenine

3-{[(2,3-diaza-spiro[4.4]non-3-en-2-yl)-ethylamino-methylene]-sulfamoyl}-benzoic acid methyl ester

methyl 3-(N-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)sulfamoyl)benzoate

Refernces

• 1、 -. "SULFONIMIDAMIDE COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY". Page/Page column 508. . Retrieved 2020/08/13.
• 2、 Zhang, Kuojun,Ni, Yong,Chen, Jiaxuan,Tu, Zhengchao,Wu, Xiaoxing,Chen, Dong,Yao, Hequan,Jiang, Sheng. "Discovery of trans-3-(pyridin-3-yl)acrylamide-derived sulfamides as potent nicotinamide phosphoribosyltransferase (NAMPT) inhibitors for the potential treatment of cancer". . p. 1502 - 1506. Retrieved 2019/04/17.