22475715 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 32 32 32 33 33 34 34 34 35 35 36 36 37 37 38 38 3 4 5 39 6 7 8 9 10 40 41 11 42 43 12 44 45 13 46 47 14 48 49 15 50 51 16 52 53 17 54 55 18 56 57 19 58 59 20 60 61 21 62 63 64 65 66 67 68 69 70 71 72 73 74 75 23 24 76 77 25 78 79 26 80 81 27 82 83 28 84 85 29 86 87 30 88 89 31 90 91 32 92 93 33 94 95 34 96 97 35 36 98 99 100 37 101 38 102 39 103 39 104 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 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 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 15.7352 4.001 15.7352 16.7352 14.7352 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 0.5369 4.001 4.001 13.1371 14.0031 13.1371 14.0031 12.2711 14.8691 12.2711 14.8691 11.405 15.7352 11.405 15.7352 10.539 14.8691 16.6012 14.8691 16.6012 15.7352 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 7.1551 8.0021 7.7751 0.8469 0 0.2269 4.538 4.311 3.4641 3.4641 3.691 4.538 12.925 12.5265 14.2152 14.6137 13.3491 13.7477 13.7911 13.3925 12.059 11.6605 15.0812 15.4797 12.4831 12.8816 14.6571 14.2586 11.193 10.7945 15.9472 16.3457 11.6171 12.0156 10.229 10.0021 10.849 14.3322 17.1381 14.3322 17.1381 12.5369 6.7685 13.5369 12.5369 12.5369 7.2685 6.2685 7.6345 5.9024 6.7685 6.7685 8.5005 5.0364 7.2685 6.2685 9.3665 4.1704 6.7685 6.7685 10.2326 3.3044 5.0369 5.5369 4.0369 6.5369 3.5369 7.0369 2.5369 8.0369 2.0369 8.5369 1.0369 9.5369 0.5369 10.0369 10.0369 11.0369 11.0369 11.5369 7.7434 7.7434 5.7935 5.7935 8.033 7.236 5.5039 6.301 6.2935 6.2935 7.2434 7.2434 8.102 8.8991 5.435 4.6379 7.7434 7.7434 5.7935 5.7935 9.7651 8.968 3.7719 4.5689 6.2315 6.4585 7.3054 7.3054 7.0785 6.2315 9.9226 10.7695 10.5426 3.6144 2.7674 2.9944 5.6195 4.9293 4.9543 5.6446 3.4543 4.1446 7.1196 6.4293 4.1195 3.4293 6.4543 7.1446 1.9543 2.6446 8.6195 7.9293 2.6196 1.9293 7.9543 8.6446 0.4543 1.1446 1.0739 0.2269 0 9.7269 9.7269 11.3469 11.3469 8 8 8 8 8 8 33 33 35 36 37 38 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 454 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 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C300240000000000000000000000000000000000030000000000000000001000000180C000000000C008858003201800000228002204200704200402000000888180000880820228011108020002080000888070080C00E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;tetrabutylphosphonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;tetrabutylphosphonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;tetrabutylphosphanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;tetrabutylphosphanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;tetrabutylphosphanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-laurylbesylate;tetrabutylphosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H30O3S.C16H36P/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h13-16H,2-12H2,1H3,(H,19,20,21);5-16H2,1-4H3/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FRCJWWKWTCTUNW-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 584.43920410 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H65O3PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 584.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC 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 2021.10.14 584.43920410 39 0 0 0 0 0 0 0 2 -1