26268 1 2 3 4 5 6 7 8 9 10 11 20 16 16 8 8 8 8 8 8 1 1 1 2 6 -1 7 -1 2 2 2 3 3 3 4 5 4 6 8 5 7 9 10 11 1 1 2 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 5.135 3.403 6.8671 2.5369 7.7331 4.269 6.001 3.403 6.8671 2 8.27 0.25 0.25 0.25 0.75 0.75 0.75 0.75 -0.75 -0.75 0.44 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371000038006000080000000000000000000000000000000000000000000000000000000000000008000000000000000000000000800000000000200000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;hydrogen sulfite IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;hydrogen sulfite IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;hydrogen sulfite IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;hydrogen sulfite IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;hydrogen sulfite IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;dibisulfite InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/Ca.2H2O3S/c;2*1-4(2)3/h;2*(H2,1,2,3)/q+2;;/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LVGQIQHJMRUCRM-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 201.8918710 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 CaH2O6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 OS(=O)[O-].OS(=O)[O-].[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 OS(=O)[O-].OS(=O)[O-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 159 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 201.8918710 9 0 0 0 0 0 0 0 3 -1