2871 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 17 16 15 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 1 2 3 3 3 4 5 5 6 7 8 9 9 9 10 11 11 12 12 13 14 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 16 3 4 6 7 12 10 18 19 20 18 10 11 14 13 16 17 13 15 23 15 24 25 18 26 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1 2 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 10.7301 5.0966 4.6 5.4679 8.9981 3.732 4.1033 10.7301 8.132 8.132 8.9981 6.332 7.2381 7.2381 6.332 9.8641 8.9981 9.8641 2.868 4.6067 2 4.11 7.2453 7.2453 5.7963 9.6181 8.9981 8.3781 2.4712 3.2683 5.0831 5.0801 2.3079 1.4619 1.6921 3.5719 3.8021 4.6481 1.5637 0.9042 0.0362 -0.4604 -0.4363 0.5329 -0.8317 -0.4363 1.0637 0.0637 1.5637 0.0429 -0.4709 1.5984 1.0845 1.0637 2.5637 0.0637 0.0296 -1.6958 0.5262 -2.5637 -1.0909 2.2184 1.3966 2.5637 3.1837 2.5637 -0.4469 -0.4438 -2.0925 -1.2954 1.0643 0.8342 -0.0119 -2.2558 -3.1019 -2.8717 8 8 8 8 8 8 8 8 8 8 8 5 5 9 9 9 10 11 12 12 14 16 10 18 10 11 14 13 16 13 15 15 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703802440000000000000000000000000000000000304000000000000000810000001A02000020000C06A09802320E80000510880220D208000208002020000888000609C84C272284311A823A20A5C01508A90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloranyl-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloro-7-diethoxythiophosphoryloxy-4-methyl-coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BXNANOICGRISHX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.0144595 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H16ClO5PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.0144595 22 0 0 0 0 0 0 0 1 -1