8-Hydroxy-2-quinolinesulfonic acid monohydrate , CAS No.20946-17-2

CAS: 20946-17-2 Cat. No.: H1330238 Molecular Weight: 243.23 EC Number: 625-105-4 PubChem CID: 54792425

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)O)N=C(C=C2)S(=O)(=O)O.O
• IUPAC Name: 8-hydroxyquinoline-2-sulfonic acid;hydrate
• InChIKey: NCDVWNIJUCGABM-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO4S.H2O/c11-7-3-1-2-6-4-5-8(10-9(6)7)15(12,13)14;/h1-5,11H,(H,12,13,14);1H2
• Isomeric SMILES: C1=CC2=C(C(=C1)O)N=C(C=C2)S(=O)(=O)O.O
• PubChem CID: 54792425
• Molecular Weight: 243.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Hydroxyquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroxyquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyquinolines
• Alternative Parents: 8-hydroxyquinolines Arylsulfonic acids and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyquinoline - 8-hydroxyquinoline - Arylsulfonic acid or derivatives - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyridine - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Organosulfonic acid - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyquinolines. These are compounds containing a quinoline moiety bearing a hydroxyl group.
• 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: 243.240 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 243.02 Da
• Monoisotopic Mass: 243.02 Da
• Topological Polar Surface Area: 96.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 323.000
• 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

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