[(2R)-2-Methyl-2-oxiranyl]methyl 4-nitrobenzenesulfonate , CAS No.683276-64-4

CAS: 683276-64-4 Cat. No.: R932561 Peso molecular: 273.260

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C[C@@]1(CO1)COS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: [(2R)-2-methyloxiran-2-yl]methyl 4-nitrobenzenesulfonate
• InChIKey: NXRMOVSGORLBCA-SNVBAGLBSA-N
• INCHI: 1S/C10H11NO6S/c1-10(6-16-10)7-17-18(14,15)9-4-2-8(3-5-9)11(12)13/h2-5H,6-7H2,1H3/t10-/m1/s1
• Peso molecular: 273.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Nitrobenzenesulfonates
• Alternative Parents: p-Bromobenzenesulfonates Benzenesulfonate esters Arylsulfonic acids and derivatives Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Organosulfonic acid esters Sulfonyls Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Epoxides Organic oxoazanium compounds Hydrocarbon derivatives Organic salts Organonitrogen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-nitrobenzenesulfonate - Benzenesulfonate ester - P-bromobenzenesulfonate - Arylsulfonic acid or derivatives - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Dialkyl ether - Oxirane - Ether - Organic oxoazanium - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organic salt - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-nitrobenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a nitro group at the para- position.
• 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: 273.260 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 273.031 Da
• Monoisotopic Mass: 273.031 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 417.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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