3-(Imidazole-1-sulfonyl)-1-methyl-3H-imidazol-1-ium triflate - ≥95% , CAS No.489471-57-0

CAS: 489471-57-0 Cat. No.: I1039237 Molecular Weight: 362.3 PubChem CID: 11728149

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[N+]1=CN(C=C1)S(=O)(=O)N2C=CN=C2.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: 1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
• InChIKey: WNPFDMGMNSMOMD-UHFFFAOYSA-M
• INCHI: 1S/C7H9N4O2S.CHF3O3S/c1-9-4-5-11(7-9)14(12,13)10-3-2-8-6-10;2-1(3,4)8(5,6)7/h2-7H,1H3;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: C[N+]1=CN(C=C1)S(=O)(=O)N2C=CN=C2.C(F)(F)(F)S(=O)(=O)[O-]
• Alternate CAS: 489471-57-0
• PubChem CID: 11728149
• Molecular Weight: 362.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-sulfamoyl-1,2,3-triazoles
• Alternative Parents: Trifluoromethanesulfonates N-substituted imidazoles Sulfonyls Organosulfonic acids Methanesulfonates Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Not available
• Substituents: 1-sulfamoyl-1,2,3-triazole - Trifluoromethanesulfonate - N-substituted imidazole - Imidazole - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid - Alkanesulfonic acid - Sulfonyl - Trihalomethane - Azacycle - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Halomethane - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-sulfamoyl-1,2,3-triazoles. These are compounds containing a 1,2,3-triazole that carries a sulfamoyl group at the 1-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: 362.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 361.997 Da
• Monoisotopic Mass: 361.997 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 444.000
• 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: 2

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