6-bromo-3-[(3,4-dimethoxyphenyl)sulfonyl]-2H-chromen-2-one , CAS No.866347-85-5

CAS: 866347-85-5 Cat. No.: B1280394 Molecular Weight: 425.26 PubChem CID: 2135901

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)S(=O)(=O)C2=CC3=C(C=CC(=C3)Br)OC2=O)OC
• IUPAC Name: 6-bromo-3-(3,4-dimethoxyphenyl)sulfonylchromen-2-one
• InChIKey: UOMSAHHKMJEYJC-UHFFFAOYSA-N
• INCHI: 1S/C17H13BrO6S/c1-22-14-6-4-12(9-15(14)23-2)25(20,21)16-8-10-7-11(18)3-5-13(10)24-17(16)19/h3-9H,1-2H3
• Isomeric SMILES: COC1=C(C=C(C=C1)S(=O)(=O)C2=CC3=C(C=CC(=C3)Br)OC2=O)OC
• PubChem CID: 2135901
• Molecular Weight: 425.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: Dimethoxybenzenes 1-benzopyrans Benzenesulfonyl compounds Phenoxy compounds Anisoles Pyranones and derivatives Alkyl aryl ethers Aryl bromides Sulfones Heteroaromatic compounds Lactones Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - O-dimethoxybenzene - Dimethoxybenzene - 1-benzopyran - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyranone - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Sulfone - Sulfonyl - Lactone - Oxacycle - Ether - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 425.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 423.962 Da
• Monoisotopic Mass: 423.962 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 640.000
• 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