2,4-dichloro-5-[(3-methylphenyl)sulfamoyl]benzoic Acid - ≥95% , CAS No.380341-41-3

CAS: 380341-41-3 Cat. No.: D1006048 Molecular Weight: 360.200

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)O)Cl)Cl
• IUPAC Name: 2,4-dichloro-5-[(3-methylphenyl)sulfamoyl]benzoic acid
• InChIKey: SCLMHOXYPVUESX-UHFFFAOYSA-N
• INCHI: 1S/C14H11Cl2NO4S/c1-8-3-2-4-9(5-8)17-22(20,21)13-6-10(14(18)19)11(15)7-12(13)16/h2-7,17H,1H3,(H,18,19)
• Molecular Weight: 360.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: Dichlorobenzoic acids
• Alternative Parents: Sulfanilides 2-halobenzoic acids 4-halobenzoic acids Benzenesulfonamides Halobenzoic acids Benzenesulfonyl compounds 1-carboxy-2-haloaromatic compounds Dichlorobenzenes Benzoyl derivatives Toluenes Organosulfonamides Aryl chlorides Vinylogous halides Aminosulfonyl compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2,4-dichlorobenzoic acid - Benzenesulfonamide - Sulfanilide - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Benzenesulfonyl group - Benzoyl - 1,3-dichlorobenzene - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Toluene - Halobenzene - Aryl halide - Organosulfonic acid amide - Aryl chloride - Vinylogous halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organochloride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated 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

• Molecular Weight: 360.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 358.979 Da
• Monoisotopic Mass: 358.979 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 507.000
• 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