4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)sulfonyl]-5-methyl-1,2-dihydro-3H-pyrazol-3-one , CAS No.866040-29-1

CAS: 866040-29-1 Cat. No.: H973824 Peso molecular: 312.34 PubChem CID: 1480754

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=O)NN1S(=O)(=O)C2=CC=C(C=C2)OC)CCO
• IUPAC Name: 4-(2-hydroxyethyl)-2-(4-methoxyphenyl)sulfonyl-3-methyl-1H-pyrazol-5-one
• InChIKey: PFCVLGLGZYJHKU-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O5S/c1-9-12(7-8-16)13(17)14-15(9)21(18,19)11-5-3-10(20-2)4-6-11/h3-6,16H,7-8H2,1-2H3,(H,14,17)
• Isómeros SMILES: CC1=C(C(=O)NN1S(=O)(=O)C2=CC=C(C=C2)OC)CCO
• PubChem CID: 1480754
• Peso molecular: 312.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Pyrazolones Sulfonyls Pyrazoles Heteroaromatic compounds Organosulfonic acids and derivatives Lactams Azacyclic compounds Hydrocarbon derivatives Primary alcohols Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrazolinone - Azole - Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Lactam - Ether - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Primary alcohol - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a 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

Propiedades químicas y físicas

• Peso molecular: 312.340 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 312.078 Da
• Monoisotopic Mass: 312.078 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 529.000
• 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