4-hydrazinylbenzenesulfonic Acid Hydrate , CAS No.467450-48-2

CAS: 467450-48-2 Cat. No.: H940604 Molecular Weight: 206.220

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NN)S(=O)(=O)O.O
• IUPAC Name: 4-hydrazinylbenzenesulfonic acid;hydrate
• InChIKey: OSOMMFVBTYFMBI-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O3S.H2O/c7-8-5-1-3-6(4-2-5)12(9,10)11;/h1-4,8H,7H2,(H,9,10,11);1H2
• Molecular Weight: 206.220

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Phenylhydrazines Sulfonyls Organosulfonic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Hydrazines and derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Phenylhydrazine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Hydrazine derivative - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is 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: 206.220 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 206.036 Da
• Monoisotopic Mass: 206.036 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 226.000
• 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: 2

XLogP3