4-(2-Methyl-1,3-dithiolan-2-yl)phenyl 4-chlorobenzenecarboxylate , CAS No.329779-11-5

CAS: 329779-11-5 Cat. No.: M936955 Peso molecular: 350.89 Número EC: 141-284-7 PubChem CID: 5018086

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1(SCCS1)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: [4-(2-methyl-1,3-dithiolan-2-yl)phenyl] 4-chlorobenzoate
• InChIKey: HMIVSHWLBSLSCI-UHFFFAOYSA-N
• INCHI: 1S/C17H15ClO2S2/c1-17(21-10-11-22-17)13-4-8-15(9-5-13)20-16(19)12-2-6-14(18)7-3-12/h2-9H,10-11H2,1H3
• PubChem CID: 5018086
• Peso molecular: 350.89

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 4-halobenzoic acids and derivatives Phenoxy compounds Benzoyl derivatives Dithioketals Chlorobenzenes Aryl chlorides 1,3-dithiolanes Carboxylic acid esters Dialkylthioethers Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Depside backbone - Phenol ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Phenoxy compound - Halobenzene - Dithioketal - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - 1,3-dithiolane - Dithiolane - Thioacetal - Carboxylic acid ester - Organoheterocyclic compound - Dialkylthioether - Thioether - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen 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: 350.900 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 350.02 Da
• Monoisotopic Mass: 350.02 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 382.000
• 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