(E)-2,4,6-Trimethoxystyryl 4-Methoxy-3-Nitrobenzyl sulfone - ≥98% , CAS No.592542-52-4

CAS: 592542-52-4 Cat. No.: E929826 PubChem CID: 11502726

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)[N+](=O)[O-]
• IUPAC Name: 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene
• InChIKey: XGRXGRFTLPXXAZ-BQYQJAHWSA-N
• INCHI: 1S/C19H21NO8S/c1-25-14-10-18(27-3)15(19(11-14)28-4)7-8-29(23,24)12-13-5-6-17(26-2)16(9-13)20(21)22/h5-11H,12H2,1-4H3/b8-7+
• Isomeric SMILES: COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)[N+](=O)[O-]
• PubChem CID: 11502726

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Methoxyanilines Styrenes Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Anisoles Alkyl aryl ethers Sulfones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Styrene - Phenol ether - Methoxybenzene - Anisole - Nitroaromatic compound - Phenoxy compound - Alkyl aryl ether - Sulfonyl - Sulfone - Organic nitro compound - C-nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Ether - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 423.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 423.099 Da
• Monoisotopic Mass: 423.099 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 642.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1