23668827 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 11 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 5 -1 1 1 1 1 2 3 3 4 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 21 5 6 7 21 5 18 20 20 9 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 17 36 37 18 38 39 19 40 41 42 43 44 45 46 21 47 48 1 2 2 1 7 1 1 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 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 3.732 2 6.3301 5.4641 2.866 3.232 4.232 11.5263 12.3923 10.6603 13.2583 9.7942 14.1244 8.9282 14.9904 8.0622 15.8564 7.1962 16.7224 5.4641 4.5981 11.9248 11.1278 11.9938 12.7908 10.2617 11.0588 13.6569 12.8598 10.1928 9.3957 13.7258 14.5229 8.5297 9.3267 15.3889 14.5919 8.4607 7.6636 15.4579 16.2549 6.7976 7.5947 17.0324 17.2594 16.4124 4.9966 4.1996 0.067 0.067 0.567 -0.933 -0.433 0.933 -0.799 0.567 0.067 0.067 0.567 0.567 0.067 0.067 0.567 0.567 0.067 0.067 0.567 0.067 0.567 1.0419 1.0419 -0.408 -0.408 -0.408 -0.408 1.0419 1.0419 1.0419 1.0419 -0.408 -0.408 -0.408 -0.408 1.0419 1.0419 1.0419 1.0419 -0.408 -0.408 -0.408 -0.408 0.0301 0.877 1.1039 1.0419 1.0419 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 338 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703820400000000000000000000000000000000000000000000000000000000000001A04000000000800A4C00282080000040208000090087040000000000000000000000000000200000002000004000000000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-dodecoxy-2-oxo-ethanesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-dodecoxy-2-oxoethanesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-dodecoxy-2-oxoethanesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-dodecoxy-2-oxoethanesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-dodecoxy-2-oxidanylidene-ethanesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-keto-2-lauryloxy-ethanesulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18;/h2-13H2,1H3,(H,16,17,18);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UAJTZZNRJCKXJN-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.14768941 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H27NaO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.42 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.14768941 21 0 0 0 0 0 0 0 2 -1