1-Butylsulfonic acid 3-methylimidazole bisulfate - ≥98% , CAS No.827320-59-2

CAS: 827320-59-2 Cat. No.: S304729 Molecular Weight: 316.35 EC Number: 835-409-0 PubChem CID: 11290044

GRADE & PURITY ≥98%

Synonyms

MFCD12761445 | 3-Methyl-1-(4-sulfobutyl)-1H-imidazol-3-ium hydrogensulfate | SY113797 | AKOS016845748 | 1-Methyl-3-(4-sulfobutyl)-1H-imidazol-3-ium Hydrogensulfate | D91613 | 1-butylsulfonic-3-methylimidazolium hydrogensulfate | 1-butylsulfonic-3-methylim

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonyms

MFCD12761445 | 3-Methyl-1-(4-sulfobutyl)-1H-imidazol-3-ium hydrogensulfate | SY113797 | AKOS016845748 | 1-Methyl-3-(4-sulfobutyl)-1H-imidazol-3-ium Hydrogensulfate | D91613 | 1-butylsulfonic-3-methylimidazolium hydrogensulfate | 1-butylsulfonic-3-methylim

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766255
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766255
• Canonical Smiles: C[N+]1=CN(C=C1)CCCCS(=O)(=O)O.OS(=O)(=O)[O-]
• IUPAC Name: hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
• InChIKey: IEKJIBPFXKAASL-UHFFFAOYSA-N
• INCHI: 1S/C8H14N2O3S.H2O4S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;1-5(2,3)4/h5-6,8H,2-4,7H2,1H3;(H2,1,2,3,4)
• Isomeric SMILES: C[N+]1=CN(C=C1)CCCCS(=O)(=O)O.OS(=O)(=O)[O-]
• PubChem CID: 11290044
• Molecular Weight: 316.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Sulfonyls Organosulfonic acids Organic sulfuric acids and derivatives Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Organic sulfuric acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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

• Sensitivity: Hygroscopic
• Refractive Index: 1.5
• Molecular Weight: 316.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 316.04 Da
• Monoisotopic Mass: 316.04 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 336.000
• 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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