23181792 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 17 16 16 15 15 8 8 8 8 8 8 8 8 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 11 -1 12 -1 13 -1 1 2 3 4 4 4 5 5 5 6 7 7 8 9 10 14 14 14 15 16 16 17 17 18 19 19 20 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 21 4 5 6 8 9 11 12 13 17 15 23 24 25 23 15 16 19 18 21 22 18 20 28 20 29 30 23 31 32 33 26 34 35 27 36 37 38 39 40 41 42 43 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9.2682 3.6348 5.5001 3.1381 4.6341 4.0061 7.5362 2.2702 2.6414 9.2682 3.7681 4.1341 5.1341 6.6702 6.6702 7.5362 4.8702 5.7762 5.7762 4.8702 8.4022 7.5362 8.4022 1.4061 3.1448 0.5381 2.6481 5.7834 5.7834 4.3344 8.1562 7.5362 6.9162 1.0094 1.8064 3.6213 3.6182 0.8461 0 0.2302 2.11 2.3402 3.1863 4.6656 4.0061 9.667 3.1381 9.167 2.6414 2.6656 3.6348 2.2702 2.6656 8.667 10.0331 8.301 4.1656 3.1656 4.6656 3.1448 2.6309 4.7003 4.1864 4.1656 5.6656 3.1656 3.1314 1.4061 3.6281 0.5381 2.011 5.3202 4.4985 5.6656 6.2856 5.6656 2.655 2.658 1.0094 1.8064 4.1662 3.936 3.09 0.8461 0 0.2302 8 8 8 8 8 8 8 8 8 8 8 7 7 14 14 14 15 16 17 17 19 21 15 23 15 16 19 18 21 18 20 20 23 -3 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 553 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703C03640000000000000000000000000000000000304000000000000000810000001A02000020000C06A09802320E80000510880220D208000208002020000888000609C84C272284311A823A20A5C01508A90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one;thiophosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-1-benzopyran-2-one;thiophosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one;thiophosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one;thiophosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloranyl-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one;thiophosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-7-diethoxythiophosphoryloxy-4-methyl-coumarin;thiophosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H16ClO5PS.H3O3PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10;1-4(2,3)5/h6-8H,4-5H2,1-3H3;(H3,1,2,3,5)/p-3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WNLZCIXQDXBRNA-UHFFFAOYSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.9450365 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H16ClO8P2S2-3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C.[O-]P(=S)([O-])[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C.[O-]P(=S)([O-])[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 187 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.9450365 27 0 0 0 0 0 0 0 2 -1