4-Methylpyridine-3-Sulfonic Acid - ≥98% , CAS No.4808-71-3

CAS: 4808-71-3 Cat. No.: M696507 Molecular Weight: 173.19 PubChem CID: 227805

GRADE & PURITY ≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=NC=C1)S(=O)(=O)O
• IUPAC Name: 4-methylpyridine-3-sulfonic acid
• InChIKey: YQNKGAZLNOIECR-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO3S/c1-5-2-3-7-4-6(5)11(8,9)10/h2-4H,1H3,(H,8,9,10)
• Isomeric SMILES: CC1=C(C=NC=C1)S(=O)(=O)O
• Alternate CAS: 4808-71-3
• PubChem CID: 227805
• NSC Number: 19880
• Molecular Weight: 173.19

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: Methylpyridines Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Arylsulfonic acid or derivatives - Methylpyridine - Pyridine - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 173.190 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 173.015 Da
• Monoisotopic Mass: 173.015 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 218.000
• 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