23497906 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 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 2 2 2 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 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 12.6613 7.4651 12.6613 13.6613 11.6613 8.3312 6.5991 6.9651 7.9651 9.1972 5.7331 7.4651 7.4651 10.0632 4.8671 6.9651 7.9651 10.9292 4.001 7.4651 7.4651 11.7953 3.135 6.9651 7.9651 12.6613 2.269 7.4651 7.4651 13.5273 1.403 6.9651 7.9651 14.3933 0.5369 7.4651 7.4651 6.5991 7.4651 5.7331 8.3312 4.8671 9.1972 4.001 10.0632 3.135 10.9292 2.269 11.7953 12.6613 1.403 11.7953 13.5273 12.6613 13.5273 8.7297 7.9326 6.2006 6.9976 6.4902 6.4902 8.4401 8.4401 8.7987 9.5957 6.1316 5.3346 7.9401 7.9401 6.9902 6.9902 10.4617 9.6647 4.4685 5.2656 6.4902 6.4902 8.4401 8.4401 10.5307 11.3278 4.3996 3.6025 7.9401 7.9401 6.9902 6.9902 12.1938 11.3967 2.7365 3.5335 6.4902 6.4902 8.4401 8.4401 12.2628 13.0598 2.6675 1.8705 7.9401 7.9401 6.9902 6.9902 13.9258 13.1288 1.0044 1.8015 6.4902 6.4902 8.4401 8.4401 14.0833 14.9303 14.7033 0.8469 0 0.2269 8.0021 7.7751 6.9282 6.9282 7.1551 8.0021 6.2006 6.9976 7.8637 7.0666 6.1316 5.3346 7.9326 8.7297 4.4685 5.2656 9.5957 8.7987 4.3996 3.6025 9.6647 10.4617 2.7365 3.5335 11.3278 10.5307 2.6675 1.8705 1.093 0.866 1.713 11.2583 14.0643 12.6613 14.0643 3.62 14.0851 4.62 3.62 3.62 14.5851 13.5851 14.9512 13.2191 14.0851 14.0851 15.8172 12.3531 14.5851 13.5851 16.6832 11.4871 14.0851 14.0851 17.5492 10.621 14.5851 13.5851 18.4153 9.755 14.0851 14.0851 19.2813 8.889 14.5851 13.5851 20.1473 8.023 14.0851 14.0851 21.0133 7.1569 2.12 2.62 2.62 2.12 2.12 2.62 2.62 2.12 2.12 2.62 2.62 2.12 2.62 2.12 1.12 2.12 0.62 1.12 15.0601 15.0601 13.1102 13.1102 15.3497 14.5526 12.8206 13.6176 13.6102 13.6102 14.5601 14.5601 15.4187 16.2157 12.7516 11.9546 15.0601 15.0601 13.1102 13.1102 17.0817 16.2847 11.0885 11.8856 13.6102 13.6102 14.5601 14.5601 17.1507 17.9478 11.0196 10.2225 15.0601 15.0601 13.1102 13.1102 18.8138 18.0167 9.3565 10.1535 13.6102 13.6102 14.5601 14.5601 18.8828 19.6798 9.2875 8.4905 15.0601 15.0601 13.1102 13.1102 20.5458 19.7488 7.6244 8.4215 13.5482 13.7751 14.6221 14.6221 14.3951 13.5482 20.7033 21.5503 21.3233 7.4669 6.62 6.8469 1.645 1.645 3.095 3.095 3.095 3.095 1.645 1.645 1.645 1.645 3.095 3.095 3.095 3.095 1.645 1.645 1.645 1.645 3.095 3.095 3.095 3.095 2.6569 1.81 1.5831 0.81 2.43 0 0.81 8 8 8 8 8 8 49 49 50 52 53 54 50 52 53 54 55 55 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 39 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C300240000000000000000000000000000000000030000000000000000001000000180C000000000C008858003201800000228002204200704200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetraoctylphosphonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetraoctylphosphonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetraoctylphosphanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetraoctylphosphanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetraoctylphosphanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-laurylbesylate;tetraoctylphosphonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C32H68P.C18H30O3S/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h5-32H2,1-4H3;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)/q+1;/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FLBNSOKYKPTTSJ-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 808.68960512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C50H97O3PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 809.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 808.68960512 55 0 0 0 0 0 0 0 2 -1