15735710 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 35 15 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 6 7 9 9 9 9 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 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 32 33 33 34 34 35 35 36 35 4 6 7 8 10 21 20 22 28 32 69 10 11 37 38 14 39 12 40 41 13 42 43 15 44 45 17 46 47 16 48 49 18 50 51 20 52 53 19 54 55 22 56 57 58 59 23 60 61 62 63 24 25 26 64 27 65 29 66 29 67 30 31 68 33 70 34 71 35 72 73 36 74 36 75 76 77 78 1 1 1 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 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 10 3 9 14 39 3 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 13.2583 11.5263 8.9282 10.6603 4.5981 12.3923 11.0263 12.0263 8.0622 8.9282 8.0622 7.1962 7.1962 9.7942 6.3301 6.3301 9.7942 5.4641 5.4641 10.6603 8.0622 4.5981 8.0622 7.1962 8.9282 7.1962 8.9282 3.732 8.0622 3.732 2.866 12.3923 2.866 2 13.2583 2 7.4516 7.8501 9.4651 8.6728 8.2742 6.5856 6.9841 7.8067 7.4082 10.0063 10.4048 5.7196 6.1181 6.9407 6.5422 9.5822 9.1836 4.8535 5.252 6.0747 5.6762 10.8723 11.2708 7.8501 7.4516 3.9875 4.386 6.6592 9.4651 6.6592 9.4651 8.0622 10.4063 4.269 2.866 12.1803 11.7817 2.866 1.4631 13.4704 13.8689 1.4631 4 1 -3.5 0.5 5 1.5 1.866 0.134 -2 -2.5 -1 -0.5 0.5 -2 1 2 -1 2.5 3.5 -0.5 -4 4 -5 -5.5 -5.5 -6.5 -6.5 5.5 -7 6.5 5 2.5 7 5.5 3 6.5 -1.8923 -2.5826 -2.81 -1.1077 -0.4174 -0.3923 -1.0826 0.3923 1.0826 -2.5826 -1.8923 1.1077 0.4174 1.8923 2.5826 -0.4174 -1.1077 2.6077 1.9174 3.3923 4.0826 -1.0826 -0.3923 -3.4174 -4.1077 4.1077 3.4174 -5.19 -5.19 -6.81 -6.81 -7.62 1.866 6.81 4.38 3.0826 2.3923 7.62 5.19 2.4174 3.1077 6.81 3 8 8 8 8 8 8 8 8 8 8 8 8 10 23 23 24 25 26 27 28 28 30 31 33 34 9 24 25 26 27 29 29 30 31 33 34 36 36 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 554 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783802001000000000000000000000000000000000306000000000000000014000001A00400820014C14A098023006800005108042204200800208002020000888000608880C262284311A823820A4C01108A807C0C0A00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-benzyloxy-13-phenoxy-tridecyl) 2-bromoethyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromoethyl (13-phenoxy-4-phenylmethoxy-tridecyl) hydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-benzoxy-13-phenoxy-tridecyl) 2-bromoethyl hydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H42BrO6P/c29-21-24-35-36(30,31)34-23-14-20-28(33-25-26-15-8-6-9-16-26)19-10-4-2-1-3-5-13-22-32-27-17-11-7-12-18-27/h6-9,11-12,15-18,28H,1-5,10,13-14,19-25H2,(H,30,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JCSIJMZWJNALKK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.19024 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H42BrO6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)COC(CCCCCCCCCOC2=CC=CC=C2)CCCOP(=O)(O)OCCBr SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)COC(CCCCCCCCCOC2=CC=CC=C2)CCCOP(=O)(O)OCCBr Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.19024 36 1 0 1 0 0 0 0 1 -1