4-Ethylsulfonylbenzoic acid - ≥95% , CAS No.21571-66-4

CAS: 21571-66-4 Cat. No.: E1047863 Formule: C₉H₁₀O₄S Poids moléculaire: 214.24 Numéro CE: 817-858-4 PubChem CID: 179367

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CCS(=O)(=O)C1=CC=C(C=C1)C(=O)O

IUPAC Name

4-ethylsulfonylbenzoic acid

InChIKey

IOMGTNZQTBFAHK-UHFFFAOYSA-N

INCHI

1S/C9H10O4S/c1-2-14(12,13)8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

Isomères SMILES

CCS(=O)(=O)C1=CC=C(C=C1)C(=O)O

PubChem CID

179367

Poids moléculaire

214.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Benzoic acids Benzoyl derivatives Sulfones Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Sulfonyl - Sulfone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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

Propriétés chimiques et physiques

• Poids moléculaire: 214.240 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 214.03 Da
• Monoisotopic Mass: 214.03 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 293.000
• 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