3-[(3-chloro-4-fluorophenyl)sulfonyl]-7-hydroxy-2H-chromen-2-one , CAS No.866346-86-3

CAS: 866346-86-3 Cat. No.: C970121 Molecular Weight: 354.74 PubChem CID: 5639899

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1O)OC(=O)C(=C2)S(=O)(=O)C3=CC(=C(C=C3)F)Cl
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one
• InChIKey: GVFGAMRWJRGVAP-UHFFFAOYSA-N
• INCHI: 1S/C15H8ClFO5S/c16-11-7-10(3-4-12(11)17)23(20,21)14-5-8-1-2-9(18)6-13(8)22-15(14)19/h1-7,18H
• Isomeric SMILES: C1=CC2=C(C=C1O)OC(=O)C(=C2)S(=O)(=O)C3=CC(=C(C=C3)F)Cl
• PubChem CID: 5639899
• Molecular Weight: 354.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Benzenesulfonyl compounds Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Fluorobenzenes Chlorobenzenes Aryl chlorides Aryl fluorides Sulfones Heteroaromatic compounds Lactones Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - Benzenesulfonyl group - Halobenzene - Pyranone - Chlorobenzene - Fluorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Aryl chloride - Heteroaromatic compound - Sulfonyl - Sulfone - Lactone - Oxacycle - Organoheterocyclic compound - Organofluoride - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• 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

Chemical and Physical Properties

• Molecular Weight: 354.700 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 353.977 Da
• Monoisotopic Mass: 353.977 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 614.000
• 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