4-(Chlorosulfonyl)-5-methylthiophene-2-carboxylic acid , CAS No.1258651-16-9

CAS: 1258651-16-9 Cat. No.: C963430 Molecular Weight: 240.700 EC Number: 981-087-0

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(S1)C(=O)O)S(=O)(=O)Cl
• IUPAC Name: 4-chlorosulfonyl-5-methylthiophene-2-carboxylic acid
• InChIKey: OWIRUVOQVJXGHS-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClO4S2/c1-3-5(13(7,10)11)2-4(12-3)6(8)9/h2H,1H3,(H,8,9)
• Molecular Weight: 240.700

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 Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid - 2,3,5-trisubstituted thiophene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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: 240.700 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 239.932 Da
• Monoisotopic Mass: 239.932 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 307.000
• 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