4-(1,3-Dithiolan-2-yl)phenyl 4-methylbenzoate - ≥90% , CAS No.298215-41-5

CAS: 298215-41-5 Cat. No.: D927823 Peso molecular: 316.44 PubChem CID: 716151

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3SCCS3
• IUPAC Name: [4-(1,3-dithiolan-2-yl)phenyl] 4-methylbenzoate
• InChIKey: VNPMMKWCDFCPLL-UHFFFAOYSA-N
• INCHI: 1S/C17H16O2S2/c1-12-2-4-13(5-3-12)16(18)19-15-8-6-14(7-9-15)17-20-10-11-21-17/h2-9,17H,10-11H2,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3SCCS3
• PubChem CID: 716151
• Peso molecular: 316.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Toluenes Dithioacetals 1,3-dithiolanes Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylthioethers Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Toluene - Monocyclic benzene moiety - Benzenoid - 1,3-dithiolane - Thioacetal - Dithiolane - Carboxylic acid ester - Organoheterocyclic compound - Carboxylic acid derivative - Dialkylthioether - Thioether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 316.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 316.059 Da
• Monoisotopic Mass: 316.059 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 339.000
• 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