1-(2,3,5,6-Tetramethylphenyl)sulfonylpyrrolidine-2-carboxylic acid , CAS No.1009282-06-7

CAS: 1009282-06-7 Cat. No.: T1001068 PubChem CID: 3157170

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C(=C1C)S(=O)(=O)N2CCCC2C(=O)O)C)C
• IUPAC Name: 1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine-2-carboxylic acid
• InChIKey: DFFZRBIPGBTBHG-UHFFFAOYSA-N
• INCHI: 1S/C15H21NO4S/c1-9-8-10(2)12(4)14(11(9)3)21(19,20)16-7-5-6-13(16)15(17)18/h8,13H,5-7H2,1-4H3,(H,17,18)
• Isómeros SMILES: CC1=CC(=C(C(=C1C)S(=O)(=O)N2CCCC2C(=O)O)C)C
• PubChem CID: 3157170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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 Pyrrolidine carboxylic acids Organosulfonamides Sulfonyls Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Pyrrolidine - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 311.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 311.119 Da
• Monoisotopic Mass: 311.119 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 484.000
• 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