15719122 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 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 32 33 34 34 34 4 5 6 7 20 22 23 28 70 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 26 64 27 65 27 66 67 29 31 30 68 32 34 33 69 33 71 72 73 74 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 2 2 1 1 1 1 2 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 19.3205 16.7224 14.1244 15.8564 17.5885 16.2224 17.2224 8.0622 7.1962 8.9282 6.3301 9.7942 5.4641 10.6603 4.5981 11.5263 3.732 12.3923 2.866 13.2583 2 14.9904 15.8564 14.9904 16.7224 15.8564 16.7224 17.5885 18.4545 18.4545 16.7224 17.5885 16.7224 19.3205 7.6636 8.4607 7.5947 6.7976 9.3267 8.5297 5.9316 6.7287 9.3957 10.1928 5.8626 5.0656 11.0588 10.2617 4.1996 4.9966 11.1278 11.9248 4.1306 3.3335 12.7908 11.9938 2.4675 3.2646 12.8598 13.6569 2.31 1.4631 1.69 14.4534 17.2594 15.8564 17.2594 18.9914 16.1855 15.6024 17.5885 16.1855 19.5326 19.9311 4 -0.5 -2 -1 0 0.366 -1.366 -2.5 -2 -2 -2.5 -2.5 -2 -2 -2.5 -2.5 -2 -2 -2.5 -2.5 -2 -2.5 -2 -3.5 -2.5 -4 -3.5 1 1.5 2.5 1.5 3 2.5 3 -2.975 -2.975 -1.525 -1.525 -1.525 -1.525 -2.975 -2.975 -2.975 -2.975 -1.525 -1.525 -1.525 -1.525 -2.975 -2.975 -2.975 -2.975 -1.525 -1.525 -1.525 -1.525 -2.975 -2.975 -2.975 -2.975 -1.4631 -1.69 -2.5369 -3.81 -2.19 -4.62 -3.81 1.19 1.19 0.366 3.62 2.81 2.4174 3.1077 8 8 8 8 8 8 8 8 8 8 8 8 22 22 23 24 25 26 28 28 29 30 31 32 23 24 25 26 27 27 29 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 00000371F0783802001000000000000000000000000000000000306000000000000000014000001A00400820014C04A098023206800005108042204200800208002020000888000688A80D262284311A823822A4C0110AA81780C0B00E00000100000040000000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (2-tetradecoxyphenyl) hydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (2-tetradecoxyphenyl) hydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (2-tetradecoxyphenyl) hydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (2-tetradecoxyphenyl) hydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (2-tetradecoxyphenyl) hydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] (2-myristyloxyphenyl) hydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H40BrO5P/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-31-26-19-13-14-20-27(26)33-34(29,30)32-25-18-16-17-24(22-25)23-28/h13-14,16-20,22H,2-12,15,21,23H2,1H3,(H,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WVNIXNCVVGCRSQ-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=C1OP(=O)(O)OC2=CC=CC(=C2)CBr SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCOC1=CC=CC=C1OP(=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