Sulfamidopyrine sodium - ≥98% , CAS No.129-89-5

CAS: 129-89-5 Cat. No.: S1039712 Molecular Weight: 318.31 PubChem CID: 23667646

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate
• InChIKey: ZFDPAZDODACYOG-UHFFFAOYSA-M
• INCHI: 1S/C12H15N3O4S.Na/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10;/h3-7,13H,8H2,1-2H3,(H,17,18,19);/q;+1/p-1
• Isomeric SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCS(=O)(=O)[O-].[Na+]
• PubChem CID: 23667646
• Molecular Weight: 318.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolones Benzene and substituted derivatives Vinylogous amides Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Vinylogous amide - Heteroaromatic compound - Lactam - Organic alkali metal salt - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organic sodium salt - Organic oxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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: 319.310 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 319.06 Da
• Monoisotopic Mass: 319.06 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 523.000
• 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