62682 1 2 3 4 5 6 7 8 9 10 11 16 16 8 8 8 8 8 8 8 1 1 1 1 1 1 2 2 2 2 4 5 3 4 6 7 3 5 8 9 10 11 1 1 2 2 1 1 2 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 3.403 5.135 4.269 2.5369 6.001 2.903 3.903 5.635 4.635 2 6.538 0 0 0.5 -0.5 -0.5 0.866 -0.866 0.866 -0.866 -0.19 -0.19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 221 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371000038006000000000000000000000000000000000000000000000000000000000000000000008000000000000000000000000800000000000300000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfo hydrogen sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfuric acid sulfo ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfo hydrogen sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfo hydrogen sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfo hydrogen sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfuric acid sulfo ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VFNGKCDDZUSWLR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.92419475 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 H2O7S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 OS(=O)(=O)OS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 OS(=O)(=O)OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 135 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.92419475 9 0 0 0 0 0 0 0 1 -1