Aspirin sodium , CAS No.493-53-8

CAS: 493-53-8 Cat. No.: A998511 Molecular Weight: 202.14 PubChem CID: 23666729

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC=CC=C1C(=O)[O-].[Na+]
• IUPAC Name: sodium;2-acetyloxybenzoate
• InChIKey: JZLOKWGVGHYBKD-UHFFFAOYSA-M
• INCHI: 1S/C9H8O4.Na/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;/h2-5H,1H3,(H,11,12);/q;+1/p-1
• Isomeric SMILES: CC(=O)OC1=CC=CC=C1C(=O)[O-].[Na+]
• PubChem CID: 23666729
• Molecular Weight: 202.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Acylsalicylic acids and derivatives
              • Level8 Acylsalicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives - Acylsalicylic acids and derivatives
• Direct Parent: Acylsalicylic acids
• Alternative Parents: Phenol esters Benzoic acids Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid salts Carboxylic acid esters Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylsalicylic acid - Phenol ester - Benzoic acid - Phenoxy compound - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic sodium salt - Organooxygen compound - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
• 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: 202.140 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 202.024 Da
• Monoisotopic Mass: 202.024 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• 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

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