66552816 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 26 16 16 16 16 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 7 7 6 6 6 6 1 2 26 -1 27 -1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 28 20 21 26 29 22 23 27 30 24 25 27 31 28 28 28 29 29 29 30 30 30 31 31 31 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 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 5.2964 5.5972 3.9696 6.1625 4.4304 6.8828 7.006 5.474 2 3.1584 2.8112 7.8945 7.5285 6.5285 2.6984 4.0644 3.0644 4.8312 6.3633 4.1432 3.796 6.6625 5.6625 3.9304 4.9304 4.9544 5.2964 6.2401 2.9848 7.0285 3.5644 0.1859 -1.5198 -0.9274 1.6859 1.6859 -3.0519 -1.6431 -2.9287 -1.2748 -2.0859 -0.1163 2.6859 1.3199 3.0519 2.6859 3.0519 1.3199 -2.1626 -0.8771 -1.9122 0.0574 0.8199 2.5519 0.8199 2.5519 -0.7538 1.1859 -2.2859 -1.1011 2.1859 2.1859 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 374 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100633DC07000002000000000000000000000000000000000000000000000000000000001040040000000000000100000000000020000000000700000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;bis(trifluoromethylsulfonyl)azanide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(trifluoromethylsulfonyl)azanide;iron(2+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(trifluoromethylsulfonyl)azanide;iron(2+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(trifluoromethylsulfonyl)azanide;iron(2+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(trifluoromethylsulfonyl)azanide;iron(2+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;ditriflylazanide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C2F6NO4S2.Fe/c2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/q2*-1;+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JISSWLOCEQIEFT-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 615.769523 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4F12FeN2O8S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 616.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.[Fe+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.[Fe+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 172 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 615.769523 31 0 0 0 0 0 0 0 3 -1