22672494 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 3 4 5 18 21 22 23 24 7 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 19 48 49 18 20 25 50 51 52 26 53 54 55 56 57 58 59 60 61 62 63 64 65 27 66 27 67 68 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 2 2 1 1 1 1 1 1 1 1 1 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 11.7953 6.5991 11.7953 12.7953 10.7953 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 7.4651 5.7331 6.0991 7.0991 12.6613 11.7953 12.6613 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 7.7751 8.0021 7.1551 5.4231 5.1962 6.0431 6.636 5.7891 5.5622 6.5622 7.4091 7.636 13.1982 11.7953 13.1982 3.62 8.023 4.62 3.62 3.62 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 8.523 7.523 8.889 7.1569 2.12 0.62 1.12 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 7.986 8.833 9.0599 8.0599 7.213 6.986 9.199 9.4259 8.579 6.8469 6.62 7.4669 2.43 0 0.81 8 8 8 8 8 8 17 17 18 20 25 26 18 20 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 365 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F078300240000000000000000000000000000000000030000000000000000001000000180C000000000C008058003201800000228002204200704200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetramethylphosphonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetramethylphosphonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetramethylphosphanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetramethylphosphanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate;tetramethylphosphanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-laurylbesylate;tetramethylphosphonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H30O3S.C4H12P/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(2,3)4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);1-4H3/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BHBHOEYYJBLFMH-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.25140334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H41O3PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].C[P+](C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].C[P+](C)(C)C 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 2021.05.07 416.25140334 27 0 0 0 0 0 0 0 2 -1