1，3，5-trimethyl-1H-pyrazole-4-sulfonic acid - ≥95% , CAS No.201207-66-1

CAS: 201207-66-1 Cat. No.: T692986 EC Number: 111-335-8 PubChem CID: 3102534

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NN1C)C)S(=O)(=O)O
• IUPAC Name: 1,3,5-trimethylpyrazole-4-sulfonic acid
• InChIKey: PPZFWLBZGQWMEP-UHFFFAOYSA-N
• INCHI: 1S/C6H10N2O3S/c1-4-6(12(9,10)11)5(2)8(3)7-4/h1-3H3,(H,9,10,11)
• Isomeric SMILES: CC1=C(C(=NN1C)C)S(=O)(=O)O
• PubChem CID: 3102534

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Arylsulfonic acids and derivatives
• Alternative Parents: Sulfonyls Pyrazoles Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Arylsulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Organosulfonic acid - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as arylsulfonic acids and derivatives. These are organic compounds containing an aryl group attached to the sulfonic acid group (or a derivative thereof).
• 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: 190.220 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 190.041 Da
• Monoisotopic Mass: 190.041 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 258.000
• 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