Ethyl 2-hydroxy-3-methyl-4-(methylsulfonyl)benzoate , CAS No.329695-72-9

CAS: 329695-72-9 Cat. No.: E948253 Molecular Weight: 258.29 PubChem CID: 676993

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C(=C(C=C1)S(=O)(=O)C)C)O
• IUPAC Name: ethyl 2-hydroxy-3-methyl-4-methylsulfonylbenzoate
• InChIKey: WDYHPVKGLKNXEX-UHFFFAOYSA-N
• INCHI: 1S/C11H14O5S/c1-4-16-11(13)8-5-6-9(17(3,14)15)7(2)10(8)12/h5-6,12H,4H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=C(C(=C(C=C1)S(=O)(=O)C)C)O
• PubChem CID: 676993
• Molecular Weight: 258.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives Benzenesulfonyl compounds Ortho cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Sulfones Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzenesulfonyl group - Benzoyl - O-cresol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Toluene - Vinylogous acid - Sulfone - Sulfonyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy 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: 258.290 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 258.056 Da
• Monoisotopic Mass: 258.056 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 370.000
• 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