4-Chloro-3-sulfamoylbenzoyl chloride - ≥98% , CAS No.70049-77-3

CAS: 70049-77-3 Cat. No.: C589938 Molecular Weight: 254.08 EC Number: 274-288-3

GRADE & PURITY ≥98%

Synonyms

FT-0602608 | 3-sulfamoyl-4-chlorobenzoyl chloride | 3-(Aminosulfonyl)-4-chlorobenzoyl chloride | AN-652/43420873 | 4-chloro-3-sulfamoylbenzoyl chloride | 4-Chloro-3-sulfamoyl-benzoyl chloride | 75ABC43Q8E | A9259 | 3-AMINOSULFONYL-4-CHLOROBENZOYL CHLORIDE

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FT-0602608 | 3-sulfamoyl-4-chlorobenzoyl chloride | 3-(Aminosulfonyl)-4-chlorobenzoyl chloride | AN-652/43420873 | 4-chloro-3-sulfamoylbenzoyl chloride | 4-Chloro-3-sulfamoyl-benzoyl chloride | 75ABC43Q8E | A9259 | 3-AMINOSULFONYL-4-CHLOROBENZOYL CHLORIDE

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(=O)Cl)S(=O)(=O)N)Cl
• IUPAC Name: 4-chloro-3-sulfamoylbenzoyl chloride
• InChIKey: SCYSJFKWFQZRJW-UHFFFAOYSA-N
• INCHI: 1S/C7H5Cl2NO3S/c8-5-2-1-4(7(9)11)3-6(5)14(10,12)13/h1-3H,(H2,10,12,13)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)Cl)S(=O)(=O)N)Cl
• Molecular Weight: 254.08
• Reaxy-Rn: 1644525
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1644525&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: 4-halobenzoic acids and derivatives Benzenesulfonyl compounds Benzoyl derivatives Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Organosulfonic acid amide - Aryl halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Acyl halide - Acyl chloride - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 254.090 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 252.937 Da
• Monoisotopic Mass: 252.937 Da
• Topological Polar Surface Area: 85.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 324.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1