15719124 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 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 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 21 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 29 30 31 31 32 32 33 34 34 34 4 5 6 7 20 22 25 28 74 9 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 15 45 46 16 47 48 17 49 50 18 51 52 19 53 54 20 55 56 21 57 58 59 60 61 62 63 23 24 25 64 26 65 27 27 66 67 30 31 30 32 34 68 33 69 33 70 71 72 73 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 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 13.2583 10.6603 8.0622 9.7942 11.5263 10.1603 11.1603 5.4641 4.5981 5.4641 4.5981 6.3301 3.732 6.3301 3.732 7.1962 2.866 7.1962 2.866 8.0622 2 8.9282 8.9282 9.7942 9.7942 10.6603 10.6603 11.5263 12.3923 12.3923 10.6603 11.5263 10.6603 13.2583 5.6762 6.0747 4.386 3.9875 5.252 4.8535 4.8101 5.2087 6.5422 6.9407 3.52 3.1215 6.1181 5.7196 3.9441 4.3426 7.4082 7.8067 2.654 2.2554 6.9841 6.5856 3.0781 3.4766 8.2742 8.6728 1.69 1.4631 2.31 8.3913 9.7942 11.1972 11.1972 12.9292 10.1233 11.5263 10.1233 13.4704 13.8689 9.5402 9.25 4.75 1.25 4.25 5.25 5.616 3.884 -4.25 -4.75 -3.25 -5.75 -2.75 -6.25 -1.75 -7.25 -1.25 -7.75 -0.25 -8.75 0.25 -9.25 1.75 2.75 1.25 3.25 1.75 2.75 6.25 7.75 6.75 6.75 8.25 7.75 8.25 -4.8326 -4.1423 -4.1674 -4.8577 -2.6674 -3.3577 -6.3326 -5.6423 -3.3326 -2.6423 -5.6674 -6.3577 -1.1674 -1.8577 -7.8326 -7.1423 -1.8326 -1.1423 -7.1674 -7.8577 0.3326 -0.3577 -9.3326 -8.6423 -0.3326 0.3577 -8.7131 -9.56 -9.7869 3.06 0.63 1.44 3.06 6.44 6.44 8.87 8.06 7.6674 8.3577 5.616 8 8 8 8 8 8 8 8 8 8 8 8 22 22 23 24 25 26 28 28 29 29 31 32 23 24 25 26 27 27 30 31 30 32 33 33 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 549 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 00000371F0783802001000000000000000000000000000000000306000000000000000014000001A00400820014C04A098023206800005108042204200800208002020000888000608A80C272284311A823820A5C01508A81780E0BC0E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (3-tetradecoxyphenyl) hydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (3-tetradecoxyphenyl) hydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (3-tetradecoxyphenyl) hydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (3-tetradecoxyphenyl) hydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (3-tetradecoxyphenyl) hydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (3-myristyloxyphenyl) hydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H40BrO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-31-25-17-15-19-27(22-25)33-34(29,30)32-26-18-14-16-24(21-26)23-28/h14-19,21-22H,2-13,20,23H2,1H3,(H,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SBEWFMOIJXCMGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.17967 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H40BrO5P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 555.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)(O)OC2=CC=CC(=C2)CBr SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCOC1=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 2021.05.07 554.17967 34 0 0 0 0 0 0 0 1 -1