15719114 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 23 24 24 25 25 26 26 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 36 36 36 4 5 6 7 22 24 27 30 78 9 10 37 38 11 39 40 12 41 42 13 43 44 14 45 46 15 47 48 16 49 50 17 51 52 18 53 54 19 55 56 20 57 58 21 59 60 22 61 62 23 63 64 65 66 67 68 69 25 26 27 70 28 71 29 29 72 73 31 33 32 74 34 36 35 75 35 76 77 79 80 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 1 1 1 1 1 1 2 1 1 1 2 1 2 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 14.1244 11.5263 8.9282 10.6603 12.3923 11.0263 12.0263 5.4641 5.4641 6.3301 4.5981 6.3301 4.5981 7.1962 3.732 7.1962 3.732 8.0622 2.866 8.0622 2.866 8.9282 2 9.7942 9.7942 10.6603 10.6603 11.5263 11.5263 12.3923 13.2583 13.2583 11.5263 12.3923 11.5263 14.1244 5.252 4.8535 5.6762 6.0747 6.5422 6.9407 4.386 3.9875 6.1181 5.7196 4.8101 5.2087 7.4082 7.8067 3.52 3.1215 6.9841 6.5856 3.9441 4.3426 8.2742 8.6728 2.654 2.2554 7.8501 7.4516 3.0781 3.4766 9.1403 9.5388 1.69 1.4631 2.31 9.2573 10.6603 12.0632 12.0632 13.7953 10.9893 12.3923 10.9893 10.4063 14.3364 14.7349 10 5.5 2 5 6 6.366 4.634 -4 -5 -3.5 -5.5 -2.5 -6.5 -2 -7 -1 -8 -0.5 -8.5 0.5 -9.5 1 -10 2.5 3.5 2 4 2.5 3.5 7 7.5 8.5 7.5 9 8.5 9 -3.4174 -4.1077 -5.5826 -4.8923 -4.0826 -3.3923 -4.9174 -5.6077 -1.9174 -2.6077 -7.0826 -6.3923 -2.5826 -1.8923 -6.4174 -7.1077 -0.4174 -1.1077 -8.5826 -7.8923 -1.0826 -0.3923 -7.9174 -8.6077 1.0826 0.3923 -10.0826 -9.3923 0.4174 1.1077 -9.4631 -10.31 -10.5369 3.81 1.38 2.19 3.81 7.19 7.19 9.62 8.81 6.366 8.4174 9.1077 8 8 8 8 8 8 8 8 8 8 8 8 24 24 25 26 27 28 30 30 31 32 33 34 25 26 27 28 29 29 31 33 32 34 35 35 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 578 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 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783802001000000000000000000000000000000000306000000000000000014000001A00400820014C04A098023206800005108042204200800208002020000888000608A80C272284311A823820A5C01508A81780E0BC0E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (3-hexadecoxyphenyl) hydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (3-hexadecoxyphenyl) hydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (3-hexadecoxyphenyl) hydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (3-hexadecoxyphenyl) hydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (3-hexadecoxyphenyl) hydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (3-cetyloxyphenyl) hydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H44BrO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-33-27-19-17-21-29(24-27)35-36(31,32)34-28-20-16-18-26(23-28)25-30/h16-21,23-24H,2-15,22,25H2,1H3,(H,31,32) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QRVQHUIMDCDFNW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 10.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.21097 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H44BrO5P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)(O)OC2=CC=CC(=C2)CBr SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)(O)OC2=CC=CC(=C2)CBr 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 2021.05.07 582.21097 36 0 0 0 0 0 0 0 1 -1