Thiophene-2-sulfonyl isocyanate - ≥95% , CAS No.64902-33-6

CAS: 64902-33-6 Cat. No.: T970755 Molecular Weight: 189.200

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CSC(=C1)S(=O)(=O)N=C=O
• IUPAC Name: N-(oxomethylidene)thiophene-2-sulfonamide
• InChIKey: JBPHCEHVHVSGEP-UHFFFAOYSA-N
• INCHI: 1S/C5H3NO3S2/c7-4-6-11(8,9)5-2-1-3-10-5/h1-3H
• Molecular Weight: 189.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Sulfonyls
      • Subclass Sulfonyl isocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Sulfonyls
• Subclass: Sulfonyl isocyanates
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonyl isocyanates
• Alternative Parents: Thiophenes Organosulfonic acids and derivatives Heteroaromatic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfonyl isocyanate - Heteroaromatic compound - Thiophene - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonyl isocyanates. These are organosulfur compounds that contain a sulfonyl group connected to an isocyanate 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: 189.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 188.955 Da
• Monoisotopic Mass: 188.955 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 273.000
• 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