3-(Chlorosulfonyl)-4-methoxybenzoic acid

Base Information

• Chemical Name: 3-(Chlorosulfonyl)-4-methoxybenzoic acid
• CAS No.: 50803-29-7
• Molecular Formula: C8H7ClO5S
• Molecular Weight: 250.66
• Hs Code.: 2918990090
• European Community (EC) Number: 856-830-6
• DSSTox Substance ID: DTXSID20397388
• Wikidata: Q72459504
• Mol file: 50803-29-7.mol

Synonyms:3-(chlorosulfonyl)-4-methoxybenzoic acid;50803-29-7;3-chlorosulfonyl-4-methoxybenzoic acid;MFCD00024880;3-chlorosulfonyl-4-methoxy-benzoic Acid;SCHEMBL135000;DTXSID20397388;OWBBPHXIAFVUMO-UHFFFAOYSA-N;STL219941;AKOS002670995;3-(Chlorosulfonyl)-4-methoxybenzoicacid;BS-14018;CS-0150589;FT-0602455;EN300-08283;D86971;A871452;J-510849;3-(chlorosulfonyl)-4-methoxybenzoic acid, AldrichCPR;Z56943572

Chemical Property of 3-(Chlorosulfonyl)-4-methoxybenzoic acid

Chemical Property:

• Vapor Pressure: 4.07E-08mmHg at 25°C
• Melting Point: 178 °C
• Refractive Index: 1.565
• Boiling Point: 428.817 °C at 760 mmHg
• PKA: 3.27±0.10(Predicted)
• Flash Point: 213.141 °C
• PSA: 89.05000
• Density: 1.541 g/cm³
• LogP: 2.40170
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: DMSO; DMF; THF; Methanol; Ethyl Acetate
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 249.9702722
• Heavy Atom Count: 15
• Complexity: 333

Purity/Quality:

98%min ^*data from raw suppliers

3-(Chlorosulfonyl)-4-methoxy-benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)Cl
• Uses: 3-(Chlorosulfonyl)-4-methoxy-benzoic Acid is an intermediate used in the synthesis of 5-Formyl-2-methoxy-benzenesulfonamide (F700730), which is an impurity of Tamsulosin (T006350), a specific α1-adrenoceptor antagonist used in the treatment of benign prostatic hypertrophy.

Technology Process of 3-(Chlorosulfonyl)-4-methoxybenzoic acid

There total 6 articles about 3-(Chlorosulfonyl)-4-methoxybenzoic 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: 86.0%

4-methoxybenzoic acid (100-09-4) → 3-chlorosulfonyl-4-methoxybenzoic acid (50803-29-7)

Guidance literature:

With chlorosulfonic acid; at 65 ℃; for 4h;

Reference yield: 86.0%

chlorosulfonic acid (7790-94-5) + 4-methoxybenzoic acid (100-09-4) → 3-chlorosulfonyl-4-methoxybenzoic acid (50803-29-7)

Guidance literature:

at 65 ℃; for 4h;

DOI:10.1016/j.ejmech.2014.02.003

Reference yield:

chlorosulfonic acid (7790-94-5) + ethyl 4-methoxybenzoate (94-30-4) → 3-chlorosulfonyl-4-methoxybenzoic acid (50803-29-7)

Guidance literature:

at 0 - 80 ℃; for 1h;

upstream raw materials:

3-chlorosulfonyl-4-methoxy-benzoyl chloride

4-methoxybenzoic acid

ethyl 4-methoxybenzoate

chlorosulfonic acid

Downstream raw materials:

4-methoxy-3-(morpholine-4-sulfonyl)-benzoic acid

3-mercapto-4-methoxy-benzoic acid

4-methoxy-3-(aminosulfonyl)benzoic acid

4-methoxy-3-(thiomorpholine-4-sulfonyl)-benzoic acid

Refernces

• 1、 Swain, Baijayantimala,Aashritha, Kamtam,Singh, Priti,Angeli, Andrea,Kothari, Abhay,Sigalapalli, Dilep K.,Yaddanapudi, Venkata M.,Supuran, Claudiu T.,Arifuddin, Mohammed. "Design and synthesis of benzenesulfonamide-linked imidazo[2,1-b][1,3,4]thiadiazole derivatives as carbonic anhydrase I and II inhibitors". . . Retrieved 2021/03/26.
• 2、 Swain, Baijayantimala,Angeli, Andrea,Angapelly, Srinivas,Thacker, Pavitra S.,Singh, Priti,Supuran, Claudiu T.,Arifuddin, Mohammed. "Synthesis of a new series of 3-functionalised-1-phenyl-1,2,3-triazole sulfamoylbenzamides as carbonic anhydrase I, II, IV and IX inhibitors". . p. 1199 - 1209. Retrieved 2019/07/02.