19803307 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 23 23 24 24 25 25 26 26 27 28 28 29 29 3 4 5 22 6 7 8 9 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 19 48 49 20 50 51 21 52 53 54 55 56 57 58 59 60 61 62 63 64 65 23 24 25 28 26 66 27 67 27 68 69 29 70 71 72 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 2 2 1 1 1 1 1 2 1 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 4.8671 4.001 4.8671 5.8671 3.8671 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 4.8671 4.001 5.7331 4.001 5.7331 4.8671 3.135 2.269 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 6.27 3.4641 6.27 4.8671 3.135 1.732 2.269 3.62 10.621 4.62 3.62 3.62 11.121 10.121 11.4871 9.755 10.621 10.621 12.3531 8.889 11.121 10.121 13.2191 8.023 10.621 10.621 14.0851 7.1569 2.62 2.12 2.12 1.12 1.12 0.62 2.62 2.12 11.596 11.596 9.6461 9.6461 11.8856 11.0885 9.3565 10.1535 10.1461 10.1461 11.096 11.096 11.9546 12.7516 9.2875 8.4905 11.596 11.596 9.6461 9.6461 13.6176 12.8206 7.6244 8.4215 10.0841 10.311 11.158 11.158 10.931 10.0841 13.7751 14.6221 14.3951 7.4669 6.62 6.8469 2.43 0.81 0.81 0 3.24 2.43 1.5 8 8 8 8 8 8 22 22 23 24 25 26 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 353 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 13 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 tetrabutylphosphonium;2-vinylbenzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethenylbenzenesulfonate;tetrabutylphosphonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethenylbenzenesulfonate;tetrabutylphosphanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethenylbenzenesulfonate;tetrabutylphosphanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethenylbenzenesulfonate;tetrabutylphosphanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrabutylphosphonium;2-vinylbesylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H36P.C8H8O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-7-5-3-4-6-8(7)12(9,10)11/h5-16H2,1-4H3;2-6H,1H2,(H,9,10,11)/q+1;/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FBNBAUNPBLDNCR-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.26705340 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H43O3PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC[P+](CCCC)(CCCC)CCCC.C=CC1=CC=CC=C1S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC[P+](CCCC)(CCCC)CCCC.C=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 2021.05.07 442.26705340 29 0 0 0 0 0 0 0 2 -1