23673833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 11 8 8 8 8 6 6 6 1 1 1 1 1 1 1 2 1 4 -1 1 1 1 1 2 3 3 7 7 8 8 8 9 9 9 4 5 6 7 4 7 16 8 9 10 11 12 13 14 15 1 2 2 1 7 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3.732 2 5.4641 2.866 3.232 4.232 4.5981 5.0981 4.0981 4.5611 5.4081 5.635 4.635 3.7881 3.5611 6.001 -0.25 -0.25 0.75 -0.75 0.616 -1.116 0.25 -0.616 1.116 -0.926 -1.153 -0.306 1.426 1.653 0.806 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 165 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180403820400000000000000000000000000000000000000000000000000000000000001A0400080000080480C0000200000002020000000000704000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-hydroxypropane-2-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-hydroxy-2-propanesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-hydroxypropane-2-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-hydroxypropane-2-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-oxidanylpropane-2-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-hydroxypropane-2-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H8O4S.Na/c1-3(2,4)8(5,6)7;/h4H,1-2H3,(H,5,6,7);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YNJORDSKPXMABC-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.99627416 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H7NaO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 162.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(O)S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(O)S(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.99627416 9 0 0 0 0 0 0 0 2 -1