4-Chloro-2-{2-[(4-chlorophenyl)sulfanyl]acetamido}benzoic acid - ≥95% , CAS No.404366-61-6

CAS: 404366-61-6 Cat. No.: C967926 Molecular Weight: 356.200

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1SCC(=O)NC2=C(C=CC(=C2)Cl)C(=O)O)Cl
• IUPAC Name: 4-chloro-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid
• InChIKey: TWRJYLRVPKTDEK-UHFFFAOYSA-N
• INCHI: 1S/C15H11Cl2NO3S/c16-9-1-4-11(5-2-9)22-8-14(19)18-13-7-10(17)3-6-12(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
• Molecular Weight: 356.200

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: 4-halobenzoic acids Halobenzoic acids Anilides Benzoic acids Thiophenol ethers N-arylamides Benzoyl derivatives Alkylarylthioethers Chlorobenzenes Aryl chlorides Vinylogous amides Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoic acid - Anilide - Aryl thioether - Benzoyl - N-arylamide - Thiophenol ether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Thioether - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organosulfur compound - Organohalogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 356.200 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 354.984 Da
• Monoisotopic Mass: 354.984 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 402.000
• 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