1-(3-Nitrobenzenesulfonyl)pyrrolidine-2-carboxylic acid , CAS No.67320-37-0

CAS: 67320-37-0 Cat. No.: N1036166 EC Number: 981-542-3 PubChem CID: 3113723

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC(N(C1)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
• InChIKey: XEKBNNVVCDSGBZ-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O6S/c14-11(15)10-5-2-6-12(10)20(18,19)9-4-1-3-8(7-9)13(16)17/h1,3-4,7,10H,2,5-6H2,(H,14,15)
• Isomeric SMILES: C1CC(N(C1)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])C(=O)O
• PubChem CID: 3113723

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Nitrobenzenes Pyrrolidine carboxylic acids Nitroaromatic compounds Organosulfonamides Sulfonyls Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organosulfur compound - Carbonyl group - Organic salt - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 300.290 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 300.042 Da
• Monoisotopic Mass: 300.042 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 494.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1