4-Carboxybenzenesulfonazide - ≥97% , CAS No.17202-49-2

CAS: 17202-49-2 Cat. No.: C340057 Molecular Weight: 227.2 EC Number: 627-255-6

GRADE & PURITY ≥97%

Synonyms

4-(Azidosulfonyl)benzoic acid | Benzoic acid, 4-(azidosulfonyl)- | DTXSID4066175 | 4-Carboxybenzenesulfonyl azide | p-carboxy benzene sulfonylazide | SCHEMBL968758 | p-carboxybenzenesulfonyl azide | 4-azidosulfonylbenzoic Acid | 4-Carboxybenzenesulfonazid

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application：

Hydroazidation Catalyst for Facile Preparation of Organoazides

Reactant for:

Synthesis of anti-inflammatory agents

Azide amidation

Reactions of thio acids with azides

Chemoselective sodium borohydride reduction of azides in water

Reagent for:

Photo-Stevens rearrangement

Cobalt-catalyzed synthesis of tertiary azides

Specifications

Synonyms

4-(Azidosulfonyl)benzoic acid | Benzoic acid, 4-(azidosulfonyl)- | DTXSID4066175 | 4-Carboxybenzenesulfonyl azide | p-carboxy benzene sulfonylazide | SCHEMBL968758 | p-carboxybenzenesulfonyl azide | 4-azidosulfonylbenzoic Acid | 4-Carboxybenzenesulfonazid

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755854
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755854
• Canonical Smiles: C1=CC(=CC=C1C(=O)O)S(=O)(=O)N=[N+]=[N-]
• IUPAC Name: 4-azidosulfonylbenzoic acid
• InChIKey: OWULJVXJAZBQLL-UHFFFAOYSA-N
• INCHI: 1S/C7H5N3O4S/c8-9-10-15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)S(=O)(=O)N=[N+]=[N-]
• WGK Germany: 3
• Molecular Weight: 227.2
• Reaxy-Rn: 1983156
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1983156&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzoic acids Benzenesulfonyl compounds Sulfonyl azides Benzoyl derivatives Organosulfonic acids and derivatives Organic azides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Sulfonyl azide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic azide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 180° C (dec.)
• Molecular Weight: 227.200 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 227 Da
• Monoisotopic Mass: 227 Da
• Topological Polar Surface Area: 94.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 385.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1