5-Nitrothiophene-3-sulfonyl chloride - ≥95% , CAS No.69824-57-3

CAS: 69824-57-3 Cat. No.: N1277599 Molecular Weight: 227.6 EC Number: 862-598-7

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=C1S(=O)(=O)Cl)[N+](=O)[O-]
• IUPAC Name: 5-nitrothiophene-3-sulfonyl chloride
• InChIKey: FLUCEXVDXIPPFI-UHFFFAOYSA-N
• INCHI: 1S/C4H2ClNO4S2/c5-12(9,10)3-1-4(6(7)8)11-2-3/h1-2H
• Molecular Weight: 227.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Nitrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Nitrothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-nitrothiophenes
• Alternative Parents: Nitroaromatic compounds Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-nitrothiophene - Nitroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 2-position.
• 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: 227.600 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 226.911 Da
• Monoisotopic Mass: 226.911 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 278.000
• 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