5-Chloro-3-(morpholin-4-ylsulfonyl)thiophene-2-carboxylic acid , CAS No.948015-50-7

CAS: 948015-50-7 Cat. No.: C1333736 Molecular Weight: 311.76 PubChem CID: 16766631

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1COCCN1S(=O)(=O)C2=C(SC(=C2)Cl)C(=O)O
• IUPAC Name: 5-chloro-3-morpholin-4-ylsulfonylthiophene-2-carboxylic acid
• InChIKey: YZTUGMIATWHWJZ-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClNO5S2/c10-7-5-6(8(17-7)9(12)13)18(14,15)11-1-3-16-4-2-11/h5H,1-4H2,(H,12,13)
• Isomeric SMILES: C1COCCN1S(=O)(=O)C2=C(SC(=C2)Cl)C(=O)O
• PubChem CID: 16766631
• Molecular Weight: 311.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids
• Alternative Parents: 2,3,5-trisubstituted thiophenes Organosulfonamides Morpholines Aryl chlorides Sulfonyls Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid - Organosulfonic acid amide - Oxazinane - Morpholine - Aryl halide - Aryl chloride - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxylic acids. These are compounds containing a thiophene ring which bears a carboxylic acid 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: 311.800 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 310.969 Da
• Monoisotopic Mass: 310.969 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 417.000
• 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