5-Methylpyridine-3-Sulfonic Acid - ≥98% , CAS No.4808-70-2

CAS: 4808-70-2 Cat. No.: M700511 Molecular Weight: 173.19 EC Number: 667-549-1 PubChem CID: 2762464

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CN=C1)S(=O)(=O)O
• IUPAC Name: 5-methylpyridine-3-sulfonic acid
• InChIKey: GHCQNEIFBBBMQB-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO3S/c1-5-2-6(4-7-3-5)11(8,9)10/h2-4H,1H3,(H,8,9,10)
• Isomeric SMILES: CC1=CC(=CN=C1)S(=O)(=O)O
• PubChem CID: 2762464
• 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
        • Level5 Arylsulfonic acids and derivatives
          • Level6 Arylsufonic acids
            • Level7 1-sulfo,2-unsubstituted aromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Arylsulfonic acids and derivatives - Arylsufonic acids
• Direct Parent: 1-sulfo,2-unsubstituted aromatic compounds
• Alternative Parents: Methylpyridines Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-sulfo,2-unsubstituted aromatic compound - Methylpyridine - Pyridine - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-sulfo,2-unsubstituted aromatic compounds. These are an arylsulfonic acid carrying the sulfonic acid group at the 1-position, and no substitute at the 2-position of the aromatic 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: 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