23667983 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 49 50 51 52 16 11 8 8 8 6 6 6 6 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 1 1 2 1 3 -1 1 1 1 1 2 6 6 6 6 7 7 7 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 18 18 18 19 19 20 20 21 22 22 23 3 4 5 21 3 7 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 19 20 46 47 48 21 49 22 50 23 23 51 52 1 2 2 1 7 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 2 1 1 1 1 1 1 2 1 2 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 49 50 51 52 8.0622 8.9282 8.0622 9.0622 7.0622 4.5981 4.5981 3.732 5.4641 3.732 5.4641 2.866 6.3301 2.866 6.3301 2 7.1962 2 7.1962 8.0622 8.0622 8.9282 8.9282 4.8101 5.2087 4.386 3.9875 3.52 3.1215 5.6762 6.0747 3.9441 4.3426 5.252 4.8535 2.654 2.2554 6.5422 6.9407 3.0781 3.4766 6.1181 5.7196 1.788 1.3894 1.38 2 2.62 6.6592 8.0622 9.4651 9.4651 5 6.5 6 5 5 -2 -1 -2.5 -0.5 -3.5 0.5 -4 1 -5 2 -5.5 2.5 -6.5 3.5 2 4 2.5 3.5 -2.5826 -1.8923 -0.4174 -1.1077 -1.9174 -2.6077 -1.0826 -0.3923 -4.0826 -3.3923 1.0826 0.3923 -3.4174 -4.1077 0.4174 1.1077 -5.5826 -4.8923 2.5826 1.8923 -4.9174 -5.6077 -6.5 -7.12 -6.5 3.81 1.38 2.19 3.81 8 8 8 8 8 8 17 17 19 20 21 22 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 365 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783020400000000000000000000000000000000000300000000000000000010000001804000000000C008058003201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E00000080000000000000010000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-dodecylbenzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-dodecylbenzenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-dodecylbenzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-dodecylbenzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-dodecylbenzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-laurylbesylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21;/h12,14-16H,2-11,13H2,1H3,(H,19,20,21);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VQOIVBPFDDLTSX-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.17351024 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H29NaO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.17351024 23 0 0 0 0 0 0 0 2 -1