Amidoflumet - ≥95% , CAS No.84466-05-7

CAS: 84466-05-7 Cat. No.: A1339796 Molecular Weight: 317.67 EC Number: 804-574-0

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=CC(=C1)Cl)NS(=O)(=O)C(F)(F)F
• IUPAC Name: methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
• InChIKey: KBHDSWIXRODKSZ-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClF3NO4S/c1-18-8(15)6-4-5(10)2-3-7(6)14-19(16,17)9(11,12)13/h2-4,14H,1H3
• Molecular Weight: 317.67

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: Benzoic acid esters
• Alternative Parents: 3-halobenzoic acids and derivatives Sulfanilides Benzoyl derivatives Chlorobenzenes Aryl chlorides Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Methyl esters Vinylogous amides Trihalomethanes Monocarboxylic acids and derivatives Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Sulfanilide - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Organosulfonic acid amide - Organic sulfonic acid amide - Aryl halide - Vinylogous amide - Methyl ester - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Trihalomethane - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organosulfur compound - Halomethane - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 317.670 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 316.974 Da
• Monoisotopic Mass: 316.974 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 434.000
• 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