24413 1 2 3 4 5 6 7 8 9 10 11 12 16 16 8 8 8 8 8 8 8 8 1 1 1 1 1 1 2 2 2 2 3 5 6 3 5 7 8 4 6 9 10 4 11 12 1 1 2 2 1 1 2 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 3.403 6.001 4.269 5.135 2.5369 6.8671 2.903 3.903 6.501 5.501 2 7.404 -0.25 0.25 0.25 -0.25 -0.75 0.75 0.616 -1.116 -0.616 1.116 -0.44 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 232 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100003C00600000000000000000000000000000000000000000000000000000000000000000000C000000000000000000000000800000000000300000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfooxy hydrogen sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfuric acid sulfooxy ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfooxy hydrogen sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfooxy hydrogen sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfooxy hydrogen sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfuric acid sulfoxy ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JRKICGRDRMAZLK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.91910936 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 H2O8S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 OS(=O)(=O)OOS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 OS(=O)(=O)OOS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 144 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.91910936 10 0 0 0 0 0 0 0 1 -1