11339599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 9 9 9 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 -1 12 1 1 1 1 1 2 2 2 2 3 4 5 6 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 23 24 24 25 25 25 26 26 26 6 7 8 24 9 10 11 27 27 27 27 52 14 21 22 16 21 23 15 28 29 17 30 31 18 32 33 20 34 35 19 36 37 24 38 39 25 40 41 42 23 43 44 45 46 26 47 48 49 50 51 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1 7.562 9.294 8.928 7.928 1 0 2 6.6959 7.062 8.062 3.232 2.732 3.8198 3.4131 2.732 4.0009 1.866 1.866 3.5942 3.5411 2.232 1.923 1 4.1819 3.7752 8.428 4.2505 4.3338 2.9824 2.8991 2.9441 3.3426 4.4316 4.5149 1.654 1.2554 2.0781 2.4766 3.1635 3.0801 4.1307 1.8676 1.3334 0.7879 0.3894 4.6126 4.6959 4.3416 3.523 3.2088 0.4631 1.31 6.0415 7.0415 5.6754 7.4075 0.31 1.31 1.31 5.5415 6.9075 5.1754 6.8488 5.31 7.6579 8.5714 4.31 9.3804 3.81 2.81 10.294 5.8978 6.8488 5.8978 2.31 11.103 12.0165 6.5415 7.2119 8.0046 9.0174 8.2247 3.7274 4.4177 8.9344 9.7271 4.3926 3.7023 2.2274 2.9177 10.74 9.9473 5.7062 7.3504 5.7062 2.8926 2.2023 10.657 11.4497 12.2687 12.5829 11.7644 0 8 8 8 8 8 12 12 13 13 22 21 22 21 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 472 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733980600000000000000000000000000160000000000000000000000000018000001D04000800000800C54214AF90170C1082A0001027647040802D1112A00940001830008048020088001400000800028000211000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-hexyl-1-imidazol-3-iumyl)-1-butanesulfonic acid;trifluoromethanesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;tris(fluoranyl)methanesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;triflate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H24N2O3S.CHF3O3S/c1-2-3-4-5-8-14-10-11-15(13-14)9-6-7-12-19(16,17)18;2-1(3,4)8(5,6)7/h10-11,13H,2-9,12H2,1H3;(H,5,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BYCULWDVCBTENJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.11061335 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H25F3N2O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC[N+]1=CN(C=C1)CCCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC[N+]1=CN(C=C1)CCCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.11061335 27 0 0 0 0 0 0 0 2 -1