3,5-Dimethyl-1-(2-nitro-benzenesulfonyl)-4-phenylsulfanyl-1H-pyrazole , CAS No.302582-55-4

CAS: 302582-55-4 Cat. No.: D1263643 Molecular Weight: 389.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NN1S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C)SC3=CC=CC=C3
• IUPAC Name: 3,5-dimethyl-1-(2-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole
• InChIKey: COPQWHRZFHVGJE-UHFFFAOYSA-N
• INCHI: 1S/C17H15N3O4S2/c1-12-17(25-14-8-4-3-5-9-14)13(2)19(18-12)26(23,24)16-11-7-6-10-15(16)20(21)22/h3-11H,1-2H3
• Molecular Weight: 389.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Sulfonyls Pyrazoles Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Benzenesulfonamide - Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Thiophenol ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 389.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 389.05 Da
• Monoisotopic Mass: 389.05 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 598.000
• 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