16217602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 2 13 2 14 2 15 2 25 2 26 2 1 1 1 1 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 3 4 5 11 6 8 9 10 27 7 12 13 11 14 15 16 17 18 19 20 21 22 23 24 25 26 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 17 18 19 20 21 22 23 24 25 26 27 3.403 6.8671 2.5369 2.903 3.903 6.001 5.135 7.7331 7.3671 6.3671 4.269 6.311 5.691 5.445 4.825 8.0431 8.27 7.4231 6.8301 7.6771 7.904 6.904 6.0571 5.8301 4.579 3.959 2 -1 1 -1.5 -0.134 -1.866 0.5 0 1.5 0.134 1.866 -0.5 -0.0369 1.0369 -0.5369 0.5369 0.9631 1.81 2.0369 -0.176 -0.403 0.444 2.176 2.403 1.556 -1.0369 0.0369 -1.19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 197 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0603008400000000000000000000000000000000000000000000000000000000000001814000800000800846000C200000000830000000000704000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,2,2,3,3-hexadeuterio-3-trimethylsilyl-propane-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,2,2,3,3-hexadeuterio-3-trimethylsilyl-1-propanesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,2,2,3,3-hexadeuterio-3-trimethylsilylpropane-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,2,2,3,3-hexadeuterio-3-trimethylsilylpropane-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,2,2,3,3-hexadeuterio-3-trimethylsilyl-propane-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,2,2,3,3-hexadeuterio-3-trimethylsilyl-propane-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/i4D2,5D2,6D2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TVZRAEYQIKYCPH-KETLRHEYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.09660255 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H16O3SSi Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.38 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[Si](C)(C)CCCS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [2H]C([2H])(C([2H])([2H])[Si](C)(C)C)C([2H])([2H])S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.09660255 11 0 0 0 0 0 0 6 1 1