4-(Trifluoromethoxy)benzene-1-sulfonohydrazide , CAS No.685542-10-3

CAS: 685542-10-3 Cat. No.: T1019809 Molecular Weight: 256.2 PubChem CID: 2744727

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1OC(F)(F)F)S(=O)(=O)NN
• IUPAC Name: 4-(trifluoromethoxy)benzenesulfonohydrazide
• InChIKey: GKYGHQWTQOLTJL-UHFFFAOYSA-N
• INCHI: 1S/C7H7F3N2O3S/c8-7(9,10)15-5-1-3-6(4-2-5)16(13,14)12-11/h1-4,12H,11H2
• Isomeric SMILES: C1=CC(=CC=C1OC(F)(F)F)S(=O)(=O)NN
• PubChem CID: 2744727
• Molecular Weight: 256.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Sulfonohydrazides Hydrazinosulfonyl compounds Trihalomethanes Organooxygen compounds Organofluorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Sulfonohydrazide - Hydrazinosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Trihalomethane - Halomethane - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 256.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 256.013 Da
• Monoisotopic Mass: 256.013 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 317.000
• 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