53496906 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 17 17 15 8 8 8 8 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 21 2 22 2 23 2 24 2 26 2 27 2 28 2 29 2 30 2 31 2 1 2 3 4 4 4 4 5 6 7 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 20 13 19 5 6 7 8 10 11 12 10 13 14 20 15 21 22 16 23 24 17 18 25 26 27 28 29 30 31 19 32 19 33 34 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 10 5 9 20 34 1 2 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 2 2 3.732 4.5981 4.5981 4.5981 5.5981 3.5981 3.732 3.732 5.4641 6.0981 2.866 4.5981 6.3301 6.5981 2.866 4.5981 3.732 2.866 5.1541 5.7741 6.635 5.5611 5.135 6.8671 6.0201 6.6401 6.9081 7.135 6.0611 2.3291 5.135 2.866 -0.0185 -1.0185 -4.0185 1.4815 0.4815 2.4815 1.4815 1.4815 -1.0185 -0.0185 2.9815 0.6155 -1.5185 -1.5185 3.4815 -0.2505 -2.5185 -2.5185 -3.0185 0.4815 3.5185 2.4446 0.9255 0.3055 -1.2085 3.7915 4.0185 2.9446 -0.7875 0.0595 -0.5605 -2.8285 -2.8285 1.1015 8 8 8 8 8 8 9 9 13 14 17 18 13 14 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 371 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703802061000000000000000000000000000000000300000000000000000010000001A02400020014C06A09822320080000110804220420080020000200500088800000A8808262281131080300024C00108880780C0200E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-2-bromo-1-(2,4-dichlorophenyl)vinyl] bis(1,1,2,2,2-pentadeuterioethyl) phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 phosphoric acid [(E)-2-bromo-1-(2,4-dichlorophenyl)ethenyl] bis(1,1,2,2,2-pentadeuterioethyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(<I>E</I>)-2-bromo-1-(2,4-dichlorophenyl)ethenyl] bis(1,1,2,2,2-pentadeuterioethyl) phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-2-bromo-1-(2,4-dichlorophenyl)ethenyl] bis(1,1,2,2,2-pentadeuterioethyl) phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-2-bromanyl-1-(2,4-dichlorophenyl)ethenyl] bis(1,1,2,2,2-pentadeuterioethyl) phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 phosphoric acid [(E)-2-bromo-1-(2,4-dichlorophenyl)vinyl] bis(1,1,2,2,2-pentadeuterioethyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14BrCl2O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+/i1D3,2D3,3D2,4D2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ORDKAVSHIKNMAN-MKROIWPFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.98178 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14BrCl2O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.08 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOP(=O)(OCC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C([2H])([2H])C([2H])([2H])OP(=O)(O/C(=C/Br)/C1=C(C=C(C=C1)Cl)Cl)OC([2H])([2H])C([2H])([2H])[2H] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.98178 20 0 0 0 1 1 0 10 1 -1