4-(1,3-Dithiolan-2-yl)phenyl 3-nitrobenzenecarboxylate , CAS No.298215-51-7

CAS: 298215-51-7 Cat. No.: D957870 Peso molecular: 347.41 PubChem CID: 678354

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CSC(S1)C2=CC=C(C=C2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
• IUPAC Name: [4-(1,3-dithiolan-2-yl)phenyl] 3-nitrobenzoate
• InChIKey: SWCVPXKFSKTDNC-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO4S2/c18-15(12-2-1-3-13(10-12)17(19)20)21-14-6-4-11(5-7-14)16-22-8-9-23-16/h1-7,10,16H,8-9H2
• Isómeros SMILES: C1CSC(S1)C2=CC=C(C=C2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
• PubChem CID: 678354
• Peso molecular: 347.41

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: Nitrobenzoic acids and derivatives Phenol esters Benzoic acid esters Nitrobenzenes Phenoxy compounds Benzoyl derivatives Nitroaromatic compounds 1,3-dithiolanes Dithioacetals Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Dialkylthioethers Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Depside backbone - Nitrobenzoate - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - Monocyclic benzene moiety - Benzenoid - Thioacetal - Dithiolane - 1,3-dithiolane - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Thioether - Dialkylthioether - Organoheterocyclic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - 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: 347.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 347.029 Da
• Monoisotopic Mass: 347.029 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 428.000
• 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