22725745 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 31 31 32 32 33 33 34 34 34 35 35 36 3 4 5 30 6 7 8 9 10 37 38 11 39 40 12 41 42 13 43 44 14 45 46 15 47 48 16 49 50 17 51 52 18 53 54 19 55 56 20 57 58 21 59 60 22 61 62 23 63 64 24 65 66 25 67 68 26 69 70 27 71 72 28 73 74 29 75 76 77 78 79 80 81 82 83 84 85 86 87 88 31 32 33 34 35 89 36 90 91 92 93 36 94 95 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 2 2 1 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 6.1661 5.7331 6.1661 7.1661 5.1661 6.5991 4.8671 5.2331 6.2331 7.4651 4.001 5.7331 5.7331 8.3312 3.135 5.2331 6.2331 9.1972 2.269 5.7331 5.7331 10.0632 1.403 5.2331 6.2331 10.9292 0.5369 5.7331 5.7331 6.1661 5.3001 7.0321 5.3001 4.434 7.0321 6.1661 6.9976 6.2006 4.4685 5.2656 4.7581 4.7581 6.708 6.708 7.0666 7.8637 4.3996 3.6025 6.208 6.208 5.2581 5.2581 8.7297 7.9326 2.7365 3.5335 4.7581 4.7581 6.708 6.708 8.7987 9.5957 2.6675 1.8705 6.208 6.208 5.2581 5.2581 10.4617 9.6647 1.0044 1.8015 4.7581 4.7581 6.708 6.708 10.6192 11.4662 11.2392 0.8469 0 0.2269 6.27 6.0431 5.1962 5.1962 5.4231 6.27 7.5691 4.7631 4.744 3.8971 4.1241 7.5691 6.1661 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 2.62 2.12 2.12 1.12 2.62 1.12 0.62 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 2.43 0.81 3.1569 2.93 2.0831 0.81 0 8 8 8 8 8 8 30 30 31 32 33 35 31 32 33 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 396 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 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F078300240000000000000000000000000000000000030000000000000000001000000180C000000000C008858003201800000228002204200704200402000000888180000880820228011108020002080000888070080000E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylbenzenesulfonate;tetrahexylphosphonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylbenzenesulfonate;tetrahexylphosphonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylbenzenesulfonate;tetrahexylphosphanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylbenzenesulfonate;tetrahexylphosphanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylbenzenesulfonate;tetrahexylphosphanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylbesylate;tetrahexylphosphonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H52P.C7H8O3S/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;1-6-4-2-3-5-7(6)11(8,9)10/h5-24H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DFSFOTODBVSNJS-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.39225391 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H59O3PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CC1=CC=CC=C1S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CC1=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 2021.05.07 542.39225391 36 0 0 0 0 0 0 0 2 -1