516919 1 2 3 4 5 6 7 16 11 8 8 8 8 1 2 1 3 -1 1 1 1 1 2 4 3 4 5 6 3 7 1 1 2 2 7 1 1 5 255 1 2 3 4 5 6 7 3.403 5.135 4.269 2.5369 2.903 3.903 2 0 0 0.5 -0.5 0.866 -0.866 -0.19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 93.2 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 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 00000371000038204000000000000000000000000000000000000000000000000000000000000000000008000000000000000000000000800000000000300000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;hydrogen sulfate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;hydrogen sulfate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;hydrogen sulfate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;hydrogen sulfate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;bisulfate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/Na.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 WBHQBSYUUJJSRZ-UHFFFAOYSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 119.949324 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 HNaO4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 120.060309 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 OS(=O)(=O)[O-].[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 OS(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 85.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 119.949324 6 0 0 0 0 0 0 0 2 1