59070278 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 17 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 2 3 4 4 4 4 5 6 7 9 9 9 10 11 12 12 13 13 14 14 16 17 18 19 20 11 15 16 5 6 7 8 10 17 18 10 11 12 16 13 14 21 15 22 15 23 24 19 20 25 26 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 3 3 1 1 10 5 9 16 3 24 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 2 3.732 2.866 4.5981 4.5981 4.5981 5.5981 3.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 2.866 5.4641 6.0981 6.3301 6.5981 5.135 2.3291 5.135 2.3291 6.8671 6.9081 -0.905 -3.905 1.595 1.595 0.595 2.595 1.595 1.595 -0.905 0.095 -1.405 -1.405 -2.405 -2.405 -2.905 0.595 3.095 0.729 3.595 -0.1371 -1.095 -2.715 -2.715 0.285 3.905 -0.674 8 8 8 8 8 8 9 9 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 493 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 0000037180703802060000000000000000000000000000000000300000000000000000010000001A02000020000C07809860300080000110C04A20420080020000200500088800000A8808262281131080300024C00108880780C0200E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(Z)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethynyl phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 phosphoric acid [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethynyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(<I>Z</I>)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethynyl phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethynyl phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(Z)-2-chloranyl-1-(2,4-dichlorophenyl)ethenyl] diethynyl phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 phosphoric acid [(Z)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethynyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H6Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h1-2,5-8H/b12-8- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BFNXMAPXSCSSKE-WQLSENKSSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.906929 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H6Cl3O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C#COP(=O)(OC#C)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C#COP(=O)(OC#C)O/C(=C\Cl)/C1=C(C=C(C=C1)Cl)Cl 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 2021.05.07 349.906929 20 0 0 0 1 1 0 0 1 -1