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 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 338 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E0703820400000000000000000000000000000000000000000000000000000000000001A04000000000800A4C00282080000040208000090087040000000000000000000000000000200000002000004000000000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-dodecoxy-2-oxo-ethanesulfonate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-dodecoxy-2-oxoethanesulfonate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-dodecoxy-2-oxoethanesulfonate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-dodecoxy-2-oxidanylidene-ethanesulfonate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-keto-2-lauryloxy-ethanesulfonate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 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 1.0.4 InChI iupac.org 2012.11.26 UAJTZZNRJCKXJN-UHFFFAOYSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 330.147689 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C14H27NaO5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 330.415949 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-].[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 91.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 330.147689 21 0 0 0 0 0 0 0 2 1