3-(4-bromophenyl)-2-methyl-4-oxo-4H-chromen-7-yl methanesulfonate , CAS No.610753-88-3

CAS: 610753-88-3 Cat. No.: B1271803 Peso molecular: 409.3

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=O)C2=C(O1)C=C(C=C2)OS(=O)(=O)C)C3=CC=C(C=C3)Br
• IUPAC Name: [3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] methanesulfonate
• InChIKey: POQSYPJONCJNNN-UHFFFAOYSA-N
• INCHI: 1S/C17H13BrO5S/c1-10-16(11-3-5-12(18)6-4-11)17(19)14-8-7-13(9-15(14)22-10)23-24(2,20)21/h3-9H,1-2H3
• Peso molecular: 409.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Chromones Pyranones and derivatives Bromobenzenes Sulfonic acid esters Organosulfonic acid esters Aryl bromides Sulfonyls Methanesulfonates Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Chromone - Benzopyran - 1-benzopyran - Bromobenzene - Halobenzene - Pyranone - Organosulfonic acid ester - Sulfonic acid ester - Pyran - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl bromide - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Oxacycle - Organoheterocyclic compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• 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: 409.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 407.967 Da
• Monoisotopic Mass: 407.967 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 628.000
• 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