4-(thiomorpholine-4-sulfonyl)-1H-pyrrole-2-carboxylic acid - ≥98% , CAS No.1042649-64-8

CAS: 1042649-64-8 Cat. No.: T935387 Molecular Weight: 276.33 EC Number: 965-423-3 PubChem CID: 28786816

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CSCCN1S(=O)(=O)C2=CNC(=C2)C(=O)O
• IUPAC Name: 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylic acid
• InChIKey: ZSDRPBQCMYIWFQ-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O4S2/c12-9(13)8-5-7(6-10-8)17(14,15)11-1-3-16-4-2-11/h5-6,10H,1-4H2,(H,12,13)
• PubChem CID: 28786816
• Molecular Weight: 276.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives
        • Level5 Pyrrole carboxylic acids
          • Level6 Pyrrole 2-carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Pyrrole carboxylic acids
• Direct Parent: Pyrrole 2-carboxylic acids
• Alternative Parents: Thiomorpholines Substituted pyrroles Organosulfonamides Sulfonyls Heteroaromatic compounds Dialkylthioethers Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-2-carboxylic acid - Substituted pyrrole - Organosulfonic acid amide - 1,4-thiazinane - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Azacycle - Dialkylthioether - Thioether - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrole 2-carboxylic acids. These are pyrrole carboxylic acids where the carboxyl group is attached at position C2.
• 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: 276.300 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 276.024 Da
• Monoisotopic Mass: 276.024 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 386.000
• 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