68873365 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 35 15 8 8 8 8 8 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 2 2 2 2 3 3 4 5 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 16 16 17 18 18 18 19 19 19 20 20 20 13 4 5 6 8 8 14 30 31 15 19 9 10 11 21 22 12 13 23 24 25 15 26 16 18 27 28 17 17 29 32 33 34 35 20 36 37 38 39 40 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 8 2 3 9 10 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 2.134 3.866 4.866 3.866 4.866 3 5.5981 3.866 2.866 3.866 2 4.732 3 5.366 4.732 3 3.866 6.366 5.5981 6.4641 2.3911 3.0265 2.31 1.4631 1.69 5.269 4.7834 5.4737 2.4631 4.403 5.176 3.866 6.366 6.986 6.366 4.9875 5.386 6.1541 7.001 6.7741 0.095 2.095 1.095 3.095 2.095 2.5951 -1.905 1.095 1.095 0.095 1.595 -0.405 -0.405 0.229 -1.405 -1.405 -1.905 0.229 -2.905 -3.405 0.6965 1.6939 2.1319 1.905 1.0581 -0.095 0.0169 -0.3816 -1.715 3.405 2.6319 -2.525 -0.391 0.229 0.849 -2.7973 -3.4876 -3.9419 -3.715 -2.8681 3 8 8 8 8 8 8 8 10 10 12 13 15 16 9 12 13 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 348 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 2 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 00000371E0703802001000000000000000000000000000000000300000000000000000010000001A0840082001AC04A098023206800004108042204200800208002020040888000608A80C262284311A823820A4C01108AA17C0C0B00E00100100000080000020020000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(2-bromo-5-ethoxy-phenyl)-1-ethoxy-propyl]phosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(2-bromo-5-ethoxyphenyl)-1-ethoxypropyl]phosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(2-bromo-5-ethoxyphenyl)-1-ethoxypropyl]phosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(2-bromo-5-ethoxyphenyl)-1-ethoxypropyl]phosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(2-bromanyl-5-ethoxy-phenyl)-1-ethoxy-propyl]phosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(2-bromo-5-ethoxy-phenyl)-1-ethoxy-propyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H20BrO5P/c1-4-13(19-6-3,20(15,16)17)11-9-10(18-5-2)7-8-12(11)14/h7-9H,4-6H2,1-3H3,(H2,15,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OLNOKTIVHAMTGH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.02317 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H20BrO5P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1=C(C=CC(=C1)OCC)Br)(OCC)P(=O)(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1=C(C=CC(=C1)OCC)Br)(OCC)P(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.02317 20 1 0 1 0 0 0 0 1 -1