2-Fluoro-5-sulfamoylbenzoic acid

Base Information

• Chemical Name: 2-Fluoro-5-sulfamoylbenzoic acid
• CAS No.: 112887-25-9
• Molecular Formula: C7H6 F N O4 S
• Molecular Weight: 219.193
• European Community (EC) Number: 872-779-2
• DSSTox Substance ID: DTXSID20368811
• Wikidata: Q72477041
• ChEMBL ID: CHEMBL2141691
• Mol file: 112887-25-9.mol

Synonyms:2-fluoro-5-sulfamoylbenzoic acid;112887-25-9;2-Fluoro-5-sulfamoyl-benzoic acid;5-(aminosulfonyl)-2-fluorobenzoic acid;2-Fluoro-5-sulfamoyl-benzoicacid;2-Fluoro-5-sulfamoylbenzoicacid;MLS001002197;SCHEMBL283890;CHEMBL2141691;DTXSID20368811;MNNOFRJMHLQDOE-UHFFFAOYSA-N;2-fluoro-5-sulfamoyl benzoic acid;HMS2747M07;2-Fluoro-5-(Sulfamoyl)benzoic Acid;GS1158;MFCD06355945;AKOS000137388;AC-26715;AM802942;BS-13890;SMR000368720;A2282;BB 0240281;CS-0157758;FT-0645743;EN300-10800;W10217;Z53021529

Chemical Property of 2-Fluoro-5-sulfamoylbenzoic acid

Chemical Property:

• Vapor Pressure: 4.58E-09mmHg at 25°C
• Refractive Index: 1.589
• Boiling Point: 454.9°Cat760mmHg
• PKA: 2.74±0.10(Predicted)
• Flash Point: 228.9°C
• PSA: 105.84000
• Density: 1.622g/cm³
• LogP: 1.95240
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 219.00015701
• Heavy Atom Count: 14
• Complexity: 323

Purity/Quality:

99% ^*data from raw suppliers

2-Fluoro-5-sulfamoylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1S(=O)(=O)N)C(=O)O)F
• Uses: 2-Fluoro-5-sulfamoylbenzoic acid

Technology Process of 2-Fluoro-5-sulfamoylbenzoic acid

There total 4 articles about 2-Fluoro-5-sulfamoylbenzoic 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: 78.0%

2-fluoro-5-chlorosulfonylbenzoic acid (37098-75-2) → 5-(aminosulfonyl)-2-fluorobenzoic acid (112887-25-9)

Guidance literature:

With ammonium hydroxide; In tetrahydrofuran; at 0 ℃; for 1.5h;

DOI:10.1248/cpb.43.582

Reference yield: 62.0%

→ 5-(aminosulfonyl)-2-fluorobenzoic acid (112887-25-9)

Guidance literature:

Reference yield: 58.7%

o-fluoro-benzoic acid (445-29-4) → 5-(aminosulfonyl)-2-fluorobenzoic acid (112887-25-9)

Guidance literature:

o-fluoro-benzoic acid; With chlorosulfonic acid; at 20 - 140 ℃;

With ammonia; In water; at 0 - 20 ℃;

With sulfuric acid; water; at 0 ℃; pH=5;

upstream raw materials:

2-fluoro-5-chlorosulfonylbenzoic acid

o-fluoro-benzoic acid

Downstream raw materials:

5-(aminosulfonyl)-2-hydrazinobenzoic acid

4-fluoro-3-(morpholine-4-carbonyl)benzenesulfonamide

4-fluoro-3-(hydroxymethyl)benzenesulfonamide

5-(Aminosulfonyl)-2-fluoro-N-methylbenzamide

Refernces

• 1、 Kazmierski, Wieslaw M.,Anderson, Don L.,Aquino, Christopher,Chauder, Brian A.,Duan, Maosheng,Ferris, Robert,Kenakin, Terrence,Koble, Cecilia S.,Lang, Dan G.,Mcintyre, Maggie S,Peckham, Jennifer,Watson, Christian,Wheelan, Pat,Spaltenstein, Andrew,Wire, Mary B.,Svolto, Angilique,Youngman, Michael. "Novel 4,4-disubstituted piperidine-based C-C chemokine receptor-5 inhibitors with high potency against human immunodeficiency virus-1 and an improved human ether-a-go-go related gene (hERG) profile". scheme or table. p. 3756 - 3767. Retrieved 2011/07/30.
• 2、 -. "HETEROCYCLES USEFUL AS INHIBITORS OF CARBONIC ANHYDRASE". Page/Page column 83. . Retrieved 2008/06/13.