Ethyl Phenylsulfonylacetate - ≥98% , CAS No.7605-30-3

CAS: 7605-30-3 Cat. No.: E156511 Formule: C₁₀H₁₂O₄S Poids moléculaire: 228.26 Numéro CE: 231-516-6

GRADE & PURITY ≥98%

Synonyms

10X-0939 | ethyl benzenesulfonylacetate | Ethyl Phenylsulfonylacetate | A9652 | EINECS 231-516-6 | UNII-B607NP0Q8Y | phenyl carbethoxymethyl sulfone | HMS2338D12 | P1306 | L-Phenylalanine, beta-phenyl- | NJBWORPRIRNTLH-UHFFFAOYSA-N | ethyl 2-(phenylsulfon

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

10X-0939 | ethyl benzenesulfonylacetate | Ethyl Phenylsulfonylacetate | A9652 | EINECS 231-516-6 | UNII-B607NP0Q8Y | phenyl carbethoxymethyl sulfone | HMS2338D12 | P1306 | L-Phenylalanine, beta-phenyl- | NJBWORPRIRNTLH-UHFFFAOYSA-N | ethyl 2-(phenylsulfon

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488186045
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186045
• Sourires canoniques: CCOC(=O)CS(=O)(=O)C1=CC=CC=C1
• IUPAC Name: ethyl 2-(benzenesulfonyl)acetate
• InChIKey: NJBWORPRIRNTLH-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4S/c1-2-14-10(11)8-15(12,13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• Isomères SMILES: CCOC(=O)CS(=O)(=O)C1=CC=CC=C1
• Poids moléculaire: 228.26
• Reaxy-Rn: 2052605
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2052605&ln=

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: Sulfones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Sulfonyl - Sulfone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - 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

Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Insoluble in water; Soluble in Methanol
• Point de fusion (°C): 44 °C
• Poids moléculaire: 228.270 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 228.046 Da
• Monoisotopic Mass: 228.046 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 296.000
• 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