sulfamethoxypyridazine sodium salt , CAS No.2577-32-4

CAS: 2577-32-4 Cat. No.: S1033802 Molecular Weight: 302.29 EC Number: 219-928-4 PubChem CID: 12790147

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=NN=C(C=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)N.[Na+]
• IUPAC Name: sodium;(4-aminophenyl)sulfonyl-(6-methoxypyridazin-3-yl)azanide
• InChIKey: UMKFIJKKXUZOJY-UHFFFAOYSA-N
• INCHI: 1S/C11H11N4O3S.Na/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9;/h2-7H,12H2,1H3;/q-1;+1
• Isomeric SMILES: COC1=NN=C(C=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)N.[Na+]
• PubChem CID: 12790147
• Molecular Weight: 302.29

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 Aniline and substituted anilines Alkyl aryl ethers Pyridazines and derivatives Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Primary amines Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - Alkyl aryl ether - Pyridazine - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Ether - Azacycle - Organic alkali metal salt - Organoheterocyclic compound - Organic nitrogen compound - Organic zwitterion - Organic salt - Organic sodium salt - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic 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: 302.290 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 302.045 Da
• Monoisotopic Mass: 302.045 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 382.000
• 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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