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 20 19 18 10 11 14 13 16 17 13 15 23 15 24 25 18 26 27 28 22 31 32 21 29 30 36 37 38 33 34 35 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 2 7.6335 8.1301 7.2622 3.732 8.9981 8.6268 2 4.5981 4.5981 3.732 6.3981 5.492 5.492 6.3981 2.866 3.732 2.866 8.1234 9.8622 10.7301 8.6201 5.4848 5.4848 6.9338 3.112 3.732 4.352 10.2589 9.4618 7.647 7.65 9.1582 8.928 8.082 10.4222 11.2682 11.038 -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 1.6958 -0.0296 -0.5262 2.5637 1.0909 -2.2184 -1.3966 -2.5637 -3.1837 -2.5637 0.4469 0.4438 2.0925 1.2954 2.2558 3.1019 2.8717 -1.0644 -0.8342 0.0119 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 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0703802440000000000000000000000000000000000304000000000000000810000001A02000020000C06A09802320E80000510880220D208000208002020000888000609C84C272284311A823A20A5C01508A90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-1-benzopyran-2-one IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 3-chloranyl-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 3-chloro-7-diethoxythiophosphoryloxy-4-methyl-coumarin InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 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 1.0.4 InChI iupac.org 2012.02.08 BXNANOICGRISHX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 4.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 362.014459 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C14H16ClO5PS Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 362.765602 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 86.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 362.014459 22 0 0 0 0 0 0 0 1 1