15719143 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 35 15 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 5 6 8 8 8 8 9 9 9 9 10 10 11 11 12 13 14 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 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 40 40 40 4 5 6 7 12 28 13 34 86 10 16 17 18 11 19 20 21 12 15 13 14 14 15 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 23 24 61 62 25 63 64 26 65 66 27 67 68 29 69 70 28 71 72 73 74 30 75 76 31 77 78 32 79 80 33 81 82 83 84 85 35 36 37 87 38 88 39 40 39 89 90 91 92 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 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 2 2 1 1 1 1 1 2 1 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 2 5.4641 9.7942 6.3301 4.5981 4.9641 5.9641 8.0622 8.0622 8.0622 8.0622 8.9282 7.1962 8.9282 7.1962 8.0622 7.0622 9.0622 8.0622 9.0622 7.0622 14.1244 13.2583 14.9904 12.3923 15.8564 11.5263 10.6603 16.7224 17.5885 18.4545 19.3205 20.1865 3.732 3.732 2.866 2.866 2 2 2.866 9.4651 6.6592 7.4422 8.0622 8.6822 7.0622 6.4422 7.0622 9.0622 9.6822 9.0622 8.6822 8.0622 7.4422 9.0622 9.6822 9.0622 7.0622 6.4422 7.0622 14.5229 13.7258 12.8598 13.6569 14.5919 15.3889 12.7908 11.9938 16.2549 15.4579 11.1278 11.9248 11.0588 10.2617 16.3239 17.121 17.987 17.1899 18.056 18.853 19.719 18.922 19.8765 20.7235 20.4965 5.2741 4.269 2.866 1.4631 1.4631 3.4766 3.0781 3.25 0.25 -1.25 0.75 -0.25 1.116 -0.616 -2.25 1.75 -1.25 0.75 -0.75 0.25 0.25 -0.75 -3.25 -2.25 -2.25 2.75 1.75 1.75 -0.75 -1.25 -1.25 -0.75 -0.75 -1.25 -0.75 -1.25 -0.75 -1.25 -0.75 -1.25 0.25 1.25 -0.25 1.75 0.25 1.25 2.75 0.56 -1.06 -3.25 -3.87 -3.25 -1.63 -2.25 -2.87 -2.87 -2.25 -1.63 2.75 3.37 2.75 1.13 1.75 2.37 2.37 1.75 1.13 -0.2751 -0.2751 -1.725 -1.725 -1.725 -1.725 -0.2751 -0.2751 -0.2751 -0.2751 -1.725 -1.725 -0.2751 -0.2751 -1.725 -1.725 -0.2751 -0.2751 -1.725 -1.725 -0.2751 -0.2751 -1.7869 -1.56 -0.7131 1.653 1.56 -0.87 -0.06 1.56 2.6423 3.3326 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 13 34 34 35 36 37 38 12 15 13 14 14 15 35 36 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 733 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3802001000000000000000000000000000000000306000000000000000014000001A00400820014E04A098023206800005108042204200800208002020000888000608A80C262284311A823820A4C01108A817C0C0F00FC1000100000800008200020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (2,5-ditert-butyl-4-dodecoxy-phenyl) hydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (2,5-ditert-butyl-4-dodecoxyphenyl) hydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (2,5-di<I>tert</I>-butyl-4-dodecoxyphenyl) hydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (2,5-ditert-butyl-4-dodecoxyphenyl) hydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (2,5-ditert-butyl-4-dodecoxy-phenyl) hydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (2,5-ditert-butyl-4-lauryloxy-phenyl) hydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C33H52BrO5P/c1-8-9-10-11-12-13-14-15-16-17-21-37-30-23-29(33(5,6)7)31(24-28(30)32(2,3)4)39-40(35,36)38-27-20-18-19-26(22-27)25-34/h18-20,22-24H,8-17,21,25H2,1-7H3,(H,35,36) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FREYDUHLQMZAML-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 12.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 638.27357 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H52BrO5P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 639.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCOC1=C(C=C(C(=C1)C(C)(C)C)OP(=O)(O)OC2=CC=CC(=C2)CBr)C(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCOC1=C(C=C(C(=C1)C(C)(C)C)OP(=O)(O)OC2=CC=CC(=C2)CBr)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 638.27357 40 0 0 0 0 0 0 0 1 -1