Esuprone , CAS No.91406-11-0

CAS: 91406-11-0 Cat. No.: E1040759 分子式: C₁₃H₁₄O₅S 分子量: 282.310

Storage

Room temperature

仕様

保管条件

Room temperature

アクションタイプ

INHIBITOR

名前と識別子

カノニカル・スマイル

CCS(=O)(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C

IUPAC Name

(3,4-dimethyl-2-oxochromen-7-yl) ethanesulfonate

InChIKey

CHDGAVDQRSPBTA-UHFFFAOYSA-N

INCHI

1S/C13H14O5S/c1-4-19(15,16)18-10-5-6-11-8(2)9(3)13(14)17-12(11)7-10/h5-7H,4H2,1-3H3

分子量

282.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Sulfonic acid esters Organosulfonic acid esters Benzenoids Sulfonyls Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Pyranone - Pyran - Benzenoid - Organosulfonic acid ester - Sulfonic acid ester - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Lactone - Oxacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

化学的性質と物理的性質

• 分子量: 282.310 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 282.056 Da
• Monoisotopic Mass: 282.056 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 500.000
• 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