5-(Trifluoromethyl)thiophene-2-sulfonyl chloride - ≥95% , CAS No.954377-22-1

CAS: 954377-22-1 Cat. No.: T1340758 Molecular Weight: 250.6 EC Number: 825-181-0 PubChem CID: 86636902

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(SC(=C1)S(=O)(=O)Cl)C(F)(F)F
• IUPAC Name: 5-(trifluoromethyl)thiophene-2-sulfonyl chloride
• InChIKey: PWVUZSSHOGAMPC-UHFFFAOYSA-N
• INCHI: 1S/C5H2ClF3O2S2/c6-13(10,11)4-2-1-3(12-4)5(7,8)9/h1-2H
• Isomeric SMILES: C1=C(SC(=C1)S(=O)(=O)Cl)C(F)(F)F
• PubChem CID: 86636902
• Molecular Weight: 250.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass 2,5-disubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: 2,5-disubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted thiophenes
• Alternative Parents: Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted thiophene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Heteroaromatic compound - Alkyl halide - Alkyl fluoride - Organohalogen compound - Organofluoride - Organic oxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
• 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: 250.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 249.914 Da
• Monoisotopic Mass: 249.914 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 281.000
• 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