4-Acetamido-3,5-dimethylbenzene-1-sulfonyl chloride - ≥95% , CAS No.952958-71-3

CAS: 952958-71-3 Cat. No.: A1038025 Molecular Weight: 261.73 EC Number: 881-239-5 PubChem CID: 17390057

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1NC(=O)C)C)S(=O)(=O)Cl
• IUPAC Name: 4-acetamido-3,5-dimethylbenzenesulfonyl chloride
• InChIKey: FEHZPHPLDGHTPM-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO3S/c1-6-4-9(16(11,14)15)5-7(2)10(6)12-8(3)13/h4-5H,1-3H3,(H,12,13)
• Isomeric SMILES: CC1=CC(=CC(=C1NC(=O)C)C)S(=O)(=O)Cl
• PubChem CID: 17390057
• Molecular Weight: 261.73

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 m-Xylenes 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 - Xylene - M-xylene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carbonyl group - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 261.730 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 261.023 Da
• Monoisotopic Mass: 261.023 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 351.000
• 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