5-(Ethoxycarbonyl)-6-hydroxy-3-pyridinesulfonic acid , CAS No.334708-06-4

CAS: 334708-06-4 Cat. No.: E1344651 Molecular Weight: 247.22 PubChem CID: 22052232

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC(=CNC1=O)S(=O)(=O)O
• IUPAC Name: 5-ethoxycarbonyl-6-oxo-1H-pyridine-3-sulfonic acid
• InChIKey: BXIIVRFUQABYFR-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO6S/c1-2-15-8(11)6-3-5(16(12,13)14)4-9-7(6)10/h3-4H,2H2,1H3,(H,9,10)(H,12,13,14)
• Isomeric SMILES: CCOC(=O)C1=CC(=CNC1=O)S(=O)(=O)O
• PubChem CID: 22052232
• Molecular Weight: 247.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Pyridinones Vinylogous amides Sulfonyls Organosulfonic acids Heteroaromatic compounds Lactams Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Arylsulfonic acid or derivatives - Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - 1-sulfo,2-unsubstituted aromatic compound - Dihydropyridine - Pyridinone - Hydropyridine - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Lactam - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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: 247.230 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 247.015 Da
• Monoisotopic Mass: 247.015 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 481.000
• 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