5-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methyl}-2-thiophenesulfonic acid , CAS No.339010-79-6

CAS: 339010-79-6 Cat. No.: C1280695 Molecular Weight: 357.76 PubChem CID: 3813327

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=C(SC(=C1)S(=O)(=O)O)CC2=C(C=C(C=N2)C(F)(F)F)Cl
• IUPAC Name: 5-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]thiophene-2-sulfonic acid
• InChIKey: VPGBPEJMPSLGOO-UHFFFAOYSA-N
• INCHI: 1S/C11H7ClF3NO3S2/c12-8-3-6(11(13,14)15)5-16-9(8)4-7-1-2-10(20-7)21(17,18)19/h1-3,5H,4H2,(H,17,18,19)
• Isomeric SMILES: C1=C(SC(=C1)S(=O)(=O)O)CC2=C(C=C(C=N2)C(F)(F)F)Cl
• PubChem CID: 3813327
• Molecular Weight: 357.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Arylsulfonic acids and derivatives
• Alternative Parents: 2,5-disubstituted thiophenes Pyridines and derivatives Aryl chlorides Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Arylsulfonic acid or derivatives - 2,5-disubstituted thiophene - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Thiophene - Sulfonyl - Organosulfonic acid - Azacycle - Organoheterocyclic compound - Organic oxide - Organosulfur compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as arylsulfonic acids and derivatives. These are organic compounds containing an aryl group attached to the sulfonic acid group (or a derivative thereof).
• 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: 357.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 356.951 Da
• Monoisotopic Mass: 356.951 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 468.000
• 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