1-((5-isopropyl-2-methoxy-4-methylphenyl)sulfonyl)-1H-benzo[d][1,2,3]triazole , CAS No.398996-78-6

CAS: 398996-78-6 Cat. No.: I1262060 Peso molecular: 345.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1C(C)C)S(=O)(=O)N2C3=CC=CC=C3N=N2)OC
• IUPAC Name: 1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole
• InChIKey: SZDTXGAJOLCOQB-UHFFFAOYSA-N
• INCHI: 1S/C17H19N3O3S/c1-11(2)13-10-17(16(23-4)9-12(13)3)24(21,22)20-15-8-6-5-7-14(15)18-19-20/h5-11H,1-4H3
• Peso molecular: 345.4

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 Benzotriazoles Cumenes Phenylpropanes Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Toluenes Heteroaromatic compounds Sulfonyls Triazoles Organosulfonic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzotriazole - Benzenesulfonyl group - Cumene - Phenylpropane - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Azole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Triazole - 1,2,3-triazole - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic 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: 345.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 345.115 Da
• Monoisotopic Mass: 345.115 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 534.000
• 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