22725723 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 7 7 8 8 8 9 9 9 10 10 10 11 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 28 28 28 29 29 29 30 30 31 32 32 32 33 33 33 34 34 35 35 36 36 37 3 4 5 31 27 86 87 88 7 8 38 39 9 40 41 10 42 43 14 44 45 15 46 47 12 13 48 49 16 50 51 17 52 53 19 54 55 20 58 59 18 56 57 21 60 61 22 62 63 23 64 65 24 66 67 25 68 69 26 70 71 27 72 73 28 74 75 29 76 77 30 78 79 80 81 32 82 83 33 84 85 31 34 35 89 90 91 92 93 94 36 95 37 96 37 97 98 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 2 2 1 1 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 96 97 98 11.7953 12.6613 11.7953 12.7953 10.7953 6.5991 7.4651 5.7331 8.3312 4.8671 5.7331 6.5991 4.8671 9.1972 4.001 7.4651 4.001 8.3312 10.0632 3.135 3.135 9.1972 10.9292 2.269 2.269 10.0632 11.7953 1.403 1.403 10.9292 11.7953 0.5369 0.5369 10.9292 12.6613 11.7953 12.6613 6.2006 6.9976 7.8637 7.0666 6.1316 5.3346 7.9326 8.7297 4.4685 5.2656 5.3346 6.1316 6.9976 6.2006 5.2656 4.4685 9.5957 8.7987 7.0666 7.8637 4.3996 3.6025 3.6025 4.3996 8.7297 7.9326 9.6647 10.4617 2.7365 3.5335 3.5335 2.7365 8.7987 9.5957 11.3278 10.5307 2.6675 1.8705 1.8705 2.6675 10.4617 9.6647 11.3967 12.1938 1.0044 1.8015 1.8015 1.0044 13.1982 12.9713 12.3513 0.8469 0 0.2269 0.2269 0 0.8469 10.3923 13.1982 11.7953 13.1982 3.62 7.595 4.62 3.62 3.62 7.095 7.595 7.595 7.095 7.095 2.12 2.62 2.62 7.595 7.595 2.12 2.12 2.62 7.095 7.095 2.62 2.12 7.595 7.595 2.12 2.62 7.095 7.095 2.62 2.12 2.62 7.595 2.12 1.12 2.12 0.62 1.12 6.62 6.62 8.0699 8.0699 8.0699 8.0699 6.62 6.62 6.62 6.62 1.645 1.645 3.095 3.095 3.095 3.095 8.0699 8.0699 1.645 1.645 8.0699 8.0699 1.645 1.645 3.095 3.095 6.62 6.62 6.62 6.62 3.095 3.095 1.645 1.645 8.0699 8.0699 8.0699 8.0699 1.645 1.645 3.095 3.095 6.62 6.62 6.62 6.62 3.095 3.095 7.905 7.058 8.1319 8.1319 7.905 7.058 2.6569 1.81 1.5831 0.81 2.43 0 0.81 8 8 8 8 8 8 30 30 31 34 35 36 31 34 35 36 37 37 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 447 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 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C300240000000000000000000000000000000000030000000000000000001000000180C000000100C008858003201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetradecylphosphonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetradecylphosphonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetradecylphosphanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetradecylphosphanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetradecylphosphanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-laurylbesylate;myristylphosphonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H30O3S.C14H31P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-15H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VDQQMKXVEFQLLG-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.40790397 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H61O3PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC[PH3+].CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC[PH3+].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 2021.05.07 556.40790397 37 0 0 0 0 0 0 0 2 -1