1-Butyl-3-(4-sulfobutyl)imidazolium trifluoromethanesulfonate - ≥95% , CAS No.439937-63-0

CAS: 439937-63-0 Cat. No.: B303725 Molecular Weight: 410.43 EC Number: 628-455-6

GRADE & PURITY ≥95%

Synonyms

4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate | 1-butyl-3-(4-sulfobutyl)-1H-imidazol-3-ium trifluoromethanesulfonate | 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate | 1-(4-Sulfobutyl)-3-butylimidazolium Trifluoro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate | 1-butyl-3-(4-sulfobutyl)-1H-imidazol-3-ium trifluoromethanesulfonate | 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate | 1-(4-Sulfobutyl)-3-butylimidazolium Trifluoro

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488197534
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197534
• Canonical Smiles: CCCCN1C=C[N+](=C1)CCCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
• InChIKey: JJUNHKAVFOFCHX-UHFFFAOYSA-N
• INCHI: 1S/C11H20N2O3S.CHF3O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16;2-1(3,4)8(5,6)7/h8-9,11H,2-7,10H2,1H3;(H,5,6,7)
• Isomeric SMILES: CCCCN1C=C[N+](=C1)CCCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[O-]
• Molecular Weight: 410.43
• Reaxy-Rn: 10504223
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10504223&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives
        • Level5 Alkanesulfonic acids and derivatives
          • Level6 Alkanesulfonic acids
            • Level7 Trifluoromethanesulfonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Alkanesulfonic acids and derivatives - Alkanesulfonic acids
• Direct Parent: Trifluoromethanesulfonates
• Alternative Parents: N-substituted imidazoles Sulfonyls Organosulfonic acids Methanesulfonates Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organonitrogen compounds Organofluorides Organic zwitterions Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Trifluoromethanesulfonate - N-substituted imidazole - Azole - Imidazole - Methanesulfonate - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Trihalomethane - Azacycle - Organoheterocyclic compound - Organic zwitterion - Alkyl halide - Alkyl fluoride - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl 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: 410.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 410.079 Da
• Monoisotopic Mass: 410.079 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 445.000
• 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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