| CAS Number | 439937-63-0 |
| Catalog Number | AG0072LJ(AGN-PC-009UQP) |
| Chemical Name | 4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate |
| IUPAC Name | 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate |
| InChI | 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) |
| InChI Key | JJUNHKAVFOFCHX-UHFFFAOYSA-N |
| MDL Number | MFCD07784446 |
| Molecular Formula | C12H21F3N2O6S2 |
| Molecular Weight | 410.4301 |
| SMILES | O=S(CCCC[N+]1=CN(CCCC)C=C1)(O)=O.O=S(C(F)(F)F)([O-])=O |
| Synonyms | 4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate,
439937-63-0,
SCHEMBL34574,
CTK8E4548,
DTXSID90467103,
AKOS025394689,
RT-009155,
1-Butyl-3-(4-sulfobutyl)imidazolium triflate,
1-butyl-3-(4-sulfobutyl)imidazolium trifluoromethanesulfonate,
4- -1-BUTANESULFONI,
CID11475374,
4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid,trifluo,
IUPAC: 4-(3-butylimidazol-1-yl)butane-1-sulfonic Acid; Trifluoromethanesulfonate,
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| Complexity | 445 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 410.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 410.423g/mol |
| Monoisotopic Mass | 410.079g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 137A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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