22672490 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 30 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 42 43 43 43 44 44 45 45 46 46 47 3 4 5 42 6 7 8 9 10 48 49 11 50 51 12 52 53 13 54 55 14 56 57 15 58 59 16 60 61 17 62 63 18 64 65 19 66 67 20 68 69 21 70 71 22 72 73 23 74 75 24 76 77 25 78 79 26 80 81 27 82 83 28 84 85 29 86 87 88 89 90 91 92 93 94 95 96 97 98 99 31 32 100 101 33 102 103 34 104 105 35 106 107 36 108 109 37 110 111 38 112 113 39 114 115 40 116 117 41 118 119 43 120 121 42 44 45 122 123 124 46 125 47 126 47 127 128 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 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 11.7953 6.5991 11.7953 12.7953 10.7953 7.4651 5.7331 6.0991 7.0991 8.3312 4.8671 6.5991 6.5991 9.1972 4.001 6.0991 7.0991 10.0632 3.135 6.5991 6.5991 10.9292 2.269 6.0991 7.0991 11.7953 1.403 6.5991 6.5991 5.7331 6.5991 4.8671 7.4651 4.001 8.3312 3.135 9.1972 2.269 10.0632 1.403 10.9292 11.7953 0.5369 10.9292 12.6613 11.7953 12.6613 7.8637 7.0666 5.3346 6.1316 5.6242 5.6242 7.5741 7.5741 7.9326 8.7297 5.2656 4.4685 7.0741 7.0741 6.1242 6.1242 9.5957 8.7987 3.6025 4.3996 5.6242 5.6242 7.5741 7.5741 9.6647 10.4617 3.5335 2.7365 7.0741 7.0741 6.1242 6.1242 11.3278 10.5307 1.8705 2.6675 5.6242 5.6242 7.5741 7.5741 11.4853 12.3322 12.1053 1.713 0.866 1.093 7.136 6.9091 6.0622 6.0622 6.2891 7.136 5.3346 6.1316 6.9976 6.2006 5.2656 4.4685 7.0666 7.8637 3.6025 4.3996 8.7297 7.9326 3.5335 2.7365 8.7987 9.5957 1.8705 2.6675 10.4617 9.6647 1.8015 1.0044 0.2269 0 0.8469 10.3923 13.1982 11.7953 13.1982 3.62 12.3531 4.62 3.62 3.62 12.8531 11.8531 13.2191 11.4871 12.3531 12.3531 14.0851 10.621 12.8531 11.8531 14.9512 9.755 12.3531 12.3531 15.8172 8.889 12.8531 11.8531 16.6832 8.023 12.3531 12.3531 17.5492 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 13.328 13.328 11.3781 11.3781 13.6176 12.8206 11.0885 11.8856 11.8781 11.8781 12.828 12.828 13.6866 14.4837 11.0196 10.2225 13.328 13.328 11.3781 11.3781 15.3497 14.5526 9.3565 10.1535 11.8781 11.8781 12.828 12.828 15.4187 16.2157 9.2875 8.4905 13.328 13.328 11.3781 11.3781 17.0817 16.2847 7.6244 8.4215 11.8162 12.0431 12.89 12.89 12.6631 11.8162 17.2392 18.0862 17.8592 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 41 41 42 44 45 46 42 44 45 46 47 47 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 541 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 31 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;tetrahexylphosphonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetrahexylphosphonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetrahexylphosphanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetrahexylphosphanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetrahexylphosphanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-laurylbesylate;tetrahexylphosphonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H52P.C18H30O3S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)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/h5-24H2,1-4H3;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 SQRBUAYCFPAANW-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 696.56440461 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H81O3PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 697.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC 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 2021.05.07 696.56440461 47 0 0 0 0 0 0 0 2 -1