50803-23-1

Basic information

• Product Name: 4-BROMO-3-CHLOROSULFONYL-BENZOIC ACID
• Synonyms: 4-BROMO-3-CHLOROSULFONYL-BENZOIC ACID
• CAS NO: 50803-23-1
• Molecular Formula: C₇H₄BrClO₄S
• Molecular Weight: 299.53
• Mol File: 50803-23-1.mol
• Article Data: 15

Chemical Properties

• Melting Point: 203-205 °C
• Boiling Point: 441.4°C at 760 mmHg
• Flash Point: 220.7°C
• Appearance: /
• Density: 1.934g/cm³
• Vapor Pressure: 1.44E-08mmHg at 25°C
• Refractive Index: 1.62
• Storage Temp.: 2-8°C
• PKA: 2.77±0.10(Predicted)
• CAS DataBase Reference: 4-BROMO-3-CHLOROSULFONYL-BENZOIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 4-BROMO-3-CHLOROSULFONYL-BENZOIC ACID(50803-23-1)
• EPA Substance Registry System: 4-BROMO-3-CHLOROSULFONYL-BENZOIC ACID(50803-23-1)

Safety Data

• Hazardous Substances Data: 50803-23-1(Hazardous Substances Data)

Usage

General Description

4-Bromo-3-chlorosulfonyl-benzoic acid is a chemical compound with the molecular formula C7H4BrClO4S. It is a white solid that is often used as an intermediate in the synthesis of pharmaceuticals and agrochemicals. 4-BROMO-3-CHLOROSULFONYL-BENZOIC ACID is classified as a benzoic acid derivative, and its unique combination of bromine and chlorine atoms make it useful as a building block for the creation of other organic compounds. 4-Bromo-3-chlorosulfonyl-benzoic acid is also known for its strong acidic properties, making it a valuable reagent in organic synthesis and chemical research. Overall, this compound plays an important role in the development of various industrial and scientific applications due to its versatile chemical properties.

InChI:InChI=1/C7H4BrClO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)

Upstream product

• 586-75-4 4-chlorobenzoyl chloride 
• 586-76-5 4-Bromobenzoic acid 

Downstream Products

• 300383-11-3 4-bromo-3-(N,N-diethylsulfamoyl)benzoic acid 
• 887507-96-2 4-bromo-3-mercaptobenzoic acid 
• 415711-92-1 C₁₁H₁₂BrNO₄S 
• 1052457-91-6 C₁₉H₂₀BrNO₄S 
• 1154155-96-0 C₁₄H₁₈BrNO₄S 
• 1040073-13-9 C₁₁H₁₄BrNO₄S 
• 1033751-30-2 C₁₅H₁₄BrNO₄S 
• 312758-94-4 3-benzylsulfamoyl-4-bromobenzoic acid 
• 89642-47-7 4-bromo-3-chlorosulfonylbenzoyl chloride 
• 926199-51-1 4-bromo-3-(tert-butylsulfamoyl)benzoic acid 
• 300383-13-5 4-bromo-3-(morpholinosulfonyl)benzoic acid 

Relevant articles and documents

Synthesis of multifunctional metal-organic frameworks and tuning the functionalities with pendant ligands

A series of multifunctional metal-organic frameworks (MOFs), SNU-170-SNU-176, has been synthesized using ligands, in which various functional pendants such as -NH2, -SMe, -OMe, -OEt, -OPr, and -OBu are attached to the phenyl ring of 4-(2-carboxyvinyl)benz

Development of a reversible fluorescent probe for reactive sulfur species, sulfane sulfur, and its biological application

We report a reversible off/on fluorescent probe for monitoring concentration changes of sulfane sulfur by utilizing the unique ability of sulfane sulfur to bind reversibly to other sulfur atoms and the intramolecular spirocyclization reaction of xanthene dyes. It reversibly visualized sulfane sulfur in living A549 cells and primary-cultured hippocampal astrocytes.

Structure optimization of 2-benzamidobenzoic acids as PqsD inhibitors for Pseudomonas aeruginosa infections and elucidation of binding mode by SPR, STD NMR, and molecular docking

Pseudomonas aeruginosa employs a characteristic pqs quorum sensing (QS) system that functions via the signal molecules PQS and its precursor HHQ. They control the production of a number of virulence factors and biofilm formation. Recently, we have shown that sulfonamide substituted 2-benzamidobenzoic acids, which are known FabH inhibitors, are also able to inhibit PqsD, the enzyme catalyzing the last and key step in the biosynthesis of HHQ. Here, we describe the further optimization and characterization of this class of compounds as PqsD inhibitors. Structural modifications showed that both the carboxylic acid ortho to the amide and 3′-sulfonamide are essential for binding. Introduction of substituents in the anthranilic part of the molecule resulted in compounds with IC50 values in the low micromolar range. Binding mode investigations by SPR with wild-type and mutated PqsD revealed that this compound class does not bind into the active center of PqsD but in the ACoA channel, preventing the substrate from accessing the active site. This binding mode was further confirmed by docking studies and STD NMR.