24826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 26 26 16 16 16 8 8 8 8 8 8 8 8 8 8 8 8 1 3 2 3 6 -1 7 -1 8 -1 9 -1 10 -1 11 -1 3 3 3 3 4 4 4 4 5 5 5 5 6 7 12 13 8 9 14 15 10 11 16 17 1 1 2 2 1 1 2 2 1 1 2 2 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7.7262 4.3801 8.7262 6.0532 2.7071 7.7262 8.7262 7.0191 5.0872 3.4142 4.639 9.7262 8.7262 5.7944 6.312 2 2 0.026 -0.8706 1.026 -0.4223 -1.3189 1.026 0.026 -0.6811 -0.1635 -0.6118 -1.8365 1.026 2.026 -1.3882 0.5436 -2.026 -0.6118 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 62.2 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037100003C006000002000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000300000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 diferric;trisulfate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 iron(3+);trisulfate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 iron(3+);trisulfate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 iron(3+);trisulfate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 diferric;trisulfate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 RUTXIHLAWFEWGM-UHFFFAOYSA-H Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 399.725063 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 Fe2O12S3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 399.8778 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 266 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 399.725063 17 0 0 0 0 0 0 0 5 1