60196397 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 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 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 44 45 45 45 46 46 47 47 48 48 49 3 4 5 44 6 7 8 9 10 50 51 11 52 53 12 54 55 13 56 57 14 58 59 15 60 61 16 62 63 17 64 65 18 66 67 20 68 69 21 70 71 22 72 73 19 74 75 23 76 77 78 79 80 81 82 83 84 85 86 24 87 88 25 89 90 26 91 92 27 93 94 28 95 96 29 97 98 30 99 100 37 101 102 32 33 103 104 34 105 106 35 107 108 36 109 110 38 111 112 39 113 114 115 116 117 40 118 119 41 120 121 42 122 123 43 124 125 45 126 127 44 46 47 128 129 130 48 131 49 132 49 133 134 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 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 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 13.5273 4.001 13.5273 14.5273 12.5273 4.8671 3.135 3.501 4.501 5.7331 2.269 4.001 4.001 6.5991 1.403 3.501 4.501 7.4651 8.3312 0.5369 4.001 4.001 9.1972 10.0632 10.9292 11.7953 12.6613 13.5273 14.3933 15.2594 7.4651 8.3312 6.5991 9.1972 5.7331 10.0632 16.1254 4.8671 10.9292 4.001 11.7953 3.135 12.6613 13.5273 2.269 12.6613 14.3933 13.5273 14.3933 5.2656 4.4685 2.7365 3.5335 3.0261 3.0261 4.976 4.976 5.3346 6.1316 2.6675 1.8705 4.476 4.476 3.5261 3.5261 6.9976 6.2006 1.0044 1.8015 3.0261 3.0261 4.976 4.976 7.0666 7.8637 8.7297 7.9326 0.8469 0 0.2269 4.538 4.311 3.4641 3.4641 3.691 4.538 8.7987 9.5957 10.4617 9.6647 10.5307 11.3278 12.1938 11.3967 12.2628 13.0598 13.9258 13.1288 13.9948 14.7919 15.6579 14.8608 7.0666 7.8637 8.7297 7.9326 6.9976 6.2006 8.7987 9.5957 5.3346 6.1316 10.4617 9.6647 15.8154 16.6623 16.4354 5.2656 4.4685 10.5307 11.3278 3.6025 4.3996 12.1938 11.3967 3.5335 2.7365 1.959 1.732 2.579 12.1244 14.9303 13.5273 14.9303 3.62 10.621 4.62 3.62 3.62 11.121 10.121 11.4871 9.755 10.621 10.621 12.3531 8.889 11.121 10.121 13.2191 8.023 10.621 11.121 10.621 14.0851 7.1569 10.621 11.121 10.621 11.121 10.621 11.121 10.621 11.121 2.12 2.62 2.62 2.12 2.12 2.62 10.621 2.62 2.12 2.12 2.62 2.62 2.12 2.62 2.12 1.12 2.12 0.62 1.12 11.596 11.596 9.6461 9.6461 11.8856 11.0885 9.3565 10.1535 10.1461 10.1461 11.096 11.096 11.9546 12.7516 9.2875 8.4905 11.596 11.596 9.6461 9.6461 13.6176 12.8206 7.6244 8.4215 10.1461 10.1461 11.596 11.596 11.158 10.931 10.0841 13.7751 14.6221 14.3951 7.4669 6.62 6.8469 10.1461 10.1461 11.596 11.596 10.1461 10.1461 11.596 11.596 10.1461 10.1461 11.596 11.596 10.1461 10.1461 11.596 11.596 1.645 1.645 3.095 3.095 3.095 3.095 1.645 1.645 1.645 1.645 3.095 3.095 10.0841 10.311 11.158 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 43 43 44 46 47 48 44 46 47 48 49 49 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 597 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 33 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;tributyl(tetradecyl)phosphonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tributyl(tetradecyl)phosphonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tributyl(tetradecyl)phosphanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tributyl(tetradecyl)phosphanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tributyl(tetradecyl)phosphanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-laurylbesylate;tributyl(myristyl)phosphonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H56P.C18H30O3S/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h5-26H2,1-4H3;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 UIWFKZBONQGUDI-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.59570474 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C44H85O3PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 725.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-] 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 2021.05.07 724.59570474 49 0 0 0 0 0 0 0 2 -1