3-Acetylamino-benzenesulfonyl chloride - ≥97% , CAS No.23905-46-6

CAS: 23905-46-6 Cat. No.: A294070 Molecular Weight: 233.67 EC Number: 824-140-4

GRADE & PURITY ≥97%

Synonyms

SCHEMBL1036779 | FT-0677922 | AKOS000558482 | BB 0255037 | 3-acetamidobenzenesulfonyl chloride | m-acetamidobenzenesulfonyl chloride | YAA90546 | STL257615 | 3-acetamidobenzene-1-sulfonyl chloride | MFCD02222873 | 3-acetylaminophenylsulfonyl chloride | 3-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL1036779 | FT-0677922 | AKOS000558482 | BB 0255037 | 3-acetamidobenzenesulfonyl chloride | m-acetamidobenzenesulfonyl chloride | YAA90546 | STL257615 | 3-acetamidobenzene-1-sulfonyl chloride | MFCD02222873 | 3-acetylaminophenylsulfonyl chloride | 3-

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=CC=C1)S(=O)(=O)Cl
• IUPAC Name: 3-acetamidobenzenesulfonyl chloride
• InChIKey: BSNCGXHXSOEIEZ-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNO3S/c1-6(11)10-7-3-2-4-8(5-7)14(9,12)13/h2-5H,1H3,(H,10,11)
• Isomeric SMILES: CC(=O)NC1=CC(=CC=C1)S(=O)(=O)Cl
• Molecular Weight: 233.67
• Reaxy-Rn: 2695489
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2695489&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: Benzenesulfonyl chlorides N-acetylarylamines Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Acetamides Secondary carboxylic acid amides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - Benzenesulfonyl chloride - N-acetylarylamine - Benzenesulfonyl group - N-arylamide - Acetamide - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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: Air sensitive;Moisture sensitive
• Refractive Index: 1.586
• Flash Point(°C): 218.1ºC
• Boil Point(°C): 437.1ºC at 760 mmHg
• Molecular Weight: 233.670 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 232.991 Da
• Monoisotopic Mass: 232.991 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 309.000
• 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