4-Acetamido-3-nitrobenzene-1-sulfonyl chloride - ≥95% , CAS No.16761-19-6

CAS: 16761-19-6 Cat. No.: A930086 Molecular Weight: 278.670

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=C(C=C1)S(=O)(=O)Cl)[N+](=O)[O-]
• IUPAC Name: 4-acetamido-3-nitrobenzenesulfonyl chloride
• InChIKey: TZPGXCIXSNEQRH-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClN2O5S/c1-5(12)10-7-3-2-6(17(9,15)16)4-8(7)11(13)14/h2-4H,1H3,(H,10,12)
• Molecular Weight: 278.670

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 Nitrobenzenes Nitroaromatic compounds Sulfonyls Sulfonyl chlorides Acetamides Organosulfonic acids and derivatives Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - Benzenesulfonyl chloride - Nitrobenzene - N-acetylarylamine - Benzenesulfonyl group - Nitroaromatic compound - N-arylamide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Acetamide - Sulfonyl halide - Sulfonyl - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic zwitterion - 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

• Molecular Weight: 278.670 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 277.976 Da
• Monoisotopic Mass: 277.976 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 413.000
• 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