16421 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 16 15 8 8 8 8 7 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 5 -1 7 1 1 2 2 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 3 4 8 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 4.5 4 3.134 3.5 2.268 4 3.134 4.866 3.134 4.866 5.732 2.5 5.732 6.5981 4 2.268 6.5981 3.134 4 2.268 2 4.3291 5.732 1.9174 2.6077 5.732 7.135 4.5369 1.731 7.135 4.5369 1.731 2.5369 1.69 1.4631 0.634 1.5 1 2.366 -3.5 -3.5 -3 2 0 3 1.5 2.366 3.5 2 -0.5 -0.5 3 -2 -1.5 -1.5 3.232 3.31 0.88 2.154 1.7554 4.12 1.69 -0.19 -0.19 3.31 -1.81 -1.81 3.542 3.769 2.922 3 8 8 8 8 8 8 8 8 8 8 8 8 2 8 8 9 9 10 11 13 14 15 16 18 18 4 10 11 15 16 13 14 17 17 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 387 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723802400000000000000000000000000000000000306000000000000000014000001E0804002000080CA1900232C680104110810024424300820000202200288800066C8A08262280919380300064C01108C807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethoxy-(4-nitrophenoxy)-phenyl-thioxo-lambda5-phosphane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidenephosphorane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethoxy-(4-nitrophenoxy)-phenyl-thioxo-phosphorane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AIGRXSNSLVJMEA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.03811610 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H14NO4PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.03811610 21 1 0 1 0 0 0 0 1 -1