54768245 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 53 16 16 16 9 9 9 9 9 9 8 8 8 8 8 8 8 7 7 7 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 17 1 19 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 8 9 10 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 25 26 26 27 27 28 29 29 29 30 30 30 10 11 12 26 13 14 19 31 15 16 19 32 31 31 31 32 32 32 53 20 24 27 23 24 28 21 33 34 22 35 36 26 37 38 25 39 40 41 29 42 43 44 45 28 46 47 30 48 49 50 51 52 1 2 2 1 2 2 1 1 2 2 1 1 1 1 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 2 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 53 1 8.2469 9.979 6.5149 6.8809 7.8809 11.711 10.345 11.345 1 0 2 7.7469 8.7469 9.479 10.479 2.732 3.232 9.113 2.732 1.866 1.866 3.8198 3.5411 3.4131 1 1.923 2.232 4.0009 3.5942 7.3809 10.845 2.9441 3.3426 1.654 1.2554 2.0781 2.4766 4.2505 4.3338 4.1307 2.9824 2.8991 0.7879 0.3894 1.3334 1.8676 4.4316 4.5149 4.1606 3.342 3.0278 0.4631 1.31 5.1802 5.1802 6.1802 4.8142 6.5462 6.1802 6.5462 4.8142 0.31 1.31 1.31 4.3142 6.0462 6.0462 4.3142 5.31 6.8488 4.6802 4.31 3.81 2.81 7.6579 5.8978 8.5714 2.31 5.8978 6.8488 9.3804 10.294 5.6802 5.6802 3.7274 4.4177 4.3926 3.7023 2.2274 2.9177 7.2119 8.0046 5.7062 9.0174 8.2247 2.8926 2.2023 5.7062 7.3504 8.9344 9.7271 10.5461 10.8604 10.0418 0 8 8 8 8 8 17 17 18 18 27 24 27 24 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 674 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 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 00000371E07339C0600000000000000000000000000160000000000000000000000000018000001D04004800000800C54214AF90170C1082A0001027647040802D1112A00940001830008048000088001400000800028000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;4-(3-butyl-1-imidazol-1-iumyl)-1-butanesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;ditriflylazanide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H20N2O3S.C2F6NO4S2/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9,11H,2-7,10H2,1H3;/q;-1/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CSMVFFQYDVEWBJ-UHFFFAOYSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.04458251 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H21F6N3O7S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C=C[N+](=C1)CCCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C=C[N+](=C1)CCCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 158 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.04458251 32 0 0 0 0 0 0 0 2 -1