3-(2-ethoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl methanesulfonate , CAS No.637750-85-7

CAS: 637750-85-7 Cat. No.: E938215 Peso molecular: 390.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=CC=C1OC2=C(OC3=C(C2=O)C=CC(=C3)OS(=O)(=O)C)C
• IUPAC Name: [3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] methanesulfonate
• InChIKey: HUJXVXRUNWAQKK-UHFFFAOYSA-N
• INCHI: 1S/C19H18O7S/c1-4-23-15-7-5-6-8-16(15)25-19-12(2)24-17-11-13(26-27(3,21)22)9-10-14(17)18(19)20/h5-11H,4H2,1-3H3
• Peso molecular: 390.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Pyranones and derivatives Alkyl aryl ethers Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Diaryl ether - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Pyran - Sulfonic acid ester - Heteroaromatic compound - Methanesulfonate - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Oxacycle - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 390.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 390.077 Da
• Monoisotopic Mass: 390.077 Da
• Topological Polar Surface Area: 96.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 679.000
• 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