5-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid , CAS No.321143-17-3

CAS: 321143-17-3 Cat. No.: E1269661 Peso molecular: 374.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCC1=C(NN(C1=O)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O)C
• IUPAC Name: 5-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid
• InChIKey: JGENNYXJIXQHAT-UHFFFAOYSA-N
• INCHI: 1S/C18H18N2O5S/c1-3-15-12(2)19-20(18(15)21)13-9-10-16(17(11-13)26(22,23)24)25-14-7-5-4-6-8-14/h4-11,19H,3H2,1-2H3,(H,22,23,24)
• Peso molecular: 374.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpyrazoles Diarylethers Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Pyrazolones Heteroaromatic compounds Vinylogous amides Sulfonyls Organosulfonic acids Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenylpyrazole - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenoxy compound - Phenol ether - Pyrazolinone - Azole - Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Vinylogous amide - Lactam - Ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Propiedades químicas y físicas

• Peso molecular: 374.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 374.094 Da
• Monoisotopic Mass: 374.094 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 664.000
• 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