57371487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 9 9 9 9 9 9 8 8 8 8 8 6 6 6 6 1 1 1 2 8 -1 9 -1 2 3 4 5 6 7 8 9 10 11 12 12 13 14 13 13 13 14 14 14 15 16 15 16 17 18 15 16 1 1 1 1 1 1 1 1 2 2 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 3.4641 0 0.366 1.366 6.9282 6.5622 5.5622 2.5981 4.3301 1.732 5.1962 3.4641 0.866 6.0622 1.732 5.1962 4.001 2.9272 1.366 0.366 1.732 0 0.366 1.732 0 0.866 0.866 2.366 2.366 4.366 0.866 0.866 1.366 1.366 4.676 4.676 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371006039C0000000000000040000000000000000000000000000000000000000000000000B000008000000000080100008000000000800009008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 barium(2+);2,2,2-trifluoroacetate;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 barium(2+);2,2,2-trifluoroacetate;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 barium(2+);2,2,2-trifluoroacetate;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 barium(2+);2,2,2-trifluoroacetate;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 barium(2+);2,2,2-tris(fluoranyl)ethanoate;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 barium(2+);2,2,2-trifluoroacetate;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C2HF3O2.Ba.H2O/c2*3-2(4,5)1(6)7;;/h2*(H,6,7);;1H2/q;;+2;/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LBXJTVTUBQITFJ-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.885889 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H2BaF6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.37 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].O.[Ba+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].O.[Ba+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.885889 16 0 0 0 0 0 0 0 4 -1