18512645 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 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 1 2 1 1 1 1 1 2 2 2 2 3 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 35 35 35 36 36 37 37 38 38 39 3 4 5 34 6 7 8 9 105 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 35 96 97 34 36 37 98 99 100 38 101 39 102 39 103 104 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 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 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 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 9.7532 10.6002 10.3732 3.445 2.5981 2.825 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 12.3322 3.62 10.931 4.62 3.62 3.62 11.431 10.431 11.7971 10.065 10.931 10.931 12.6631 9.199 11.431 10.431 13.5291 8.333 10.931 10.931 14.3951 7.4669 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 11.906 11.906 9.9561 9.9561 12.1956 11.3985 9.6665 10.4635 10.4561 10.4561 11.406 11.406 12.2646 13.0616 9.5975 8.8005 11.906 11.906 9.9561 9.9561 13.9276 13.1306 7.9344 8.7315 10.3941 10.621 11.468 11.468 11.241 10.3941 14.0851 14.9321 14.7051 7.7769 6.93 7.1569 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 4.93 8 8 8 8 8 8 33 33 34 36 37 38 34 36 37 38 39 39 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 475 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C300240000000000000000000000000000000000030000000000000000001000000180C000800000C008858003201800000A28002204200704200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonic acid;tetrabutylphosphonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonic acid;tetrabutylphosphonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonic acid;tetrabutylphosphanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonic acid;tetrabutylphosphanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonic acid;tetrabutylphosphanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-laurylbesylic acid;tetrabutylphosphonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H30O3S.C16H36P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);5-16H2,1-4H3/q;+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NJMIRMHNYQIHST-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.44702913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C34H66O3PS+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.44702913 39 0 0 0 0 0 0 0 2 -1