1-((4-Nitrobenzyl)sulfonyl)pyrrolidine - ≥98% , CAS No.340041-91-0

CAS: 340041-91-0 Cat. No.: N1368559 EC Number: 608-939-3 PubChem CID: 12099957

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)S(=O)(=O)CC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
• InChIKey: RCEYIHLMZBWOJK-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O4S/c14-13(15)11-5-3-10(4-6-11)9-18(16,17)12-7-1-2-8-12/h3-6H,1-2,7-9H2
• Isomeric SMILES: C1CCN(C1)S(=O)(=O)CC2=CC=C(C=C2)[N+](=O)[O-]
• Alternate CAS: 340041-91-0
• PubChem CID: 12099957

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: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Organosulfonamides Organic sulfonamides Sulfonyls Pyrrolidines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Organic sulfonic acid amide - Organosulfonic acid amide - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 270.310 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 270.067 Da
• Monoisotopic Mass: 270.067 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 384.000
• 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