31200 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 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 8 1 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 2 3 4 5 10 16 17 8 8 11 11 12 15 12 13 14 18 14 19 20 21 22 23 24 25 26 27 28 29 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 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 5.0981 4.5981 3.732 5.4641 4.0981 4.5981 2.866 3.732 2.866 3.732 3.732 2.866 4.5981 4.5981 2 5.4641 3.0981 2.3291 5.135 5.135 2.31 1.4631 1.69 4.8441 5.4641 6.0841 3.0981 2.4781 3.0981 -0.884 -1.75 -1.25 -2.25 -2.616 3.25 3.25 2.75 1.25 -0.25 1.75 0.25 0.25 1.25 1.75 -3.25 -2.616 -0.06 -0.06 1.56 2.2869 2.06 1.2131 -3.25 -3.87 -3.25 -1.996 -2.616 -3.236 8 8 8 8 8 8 9 9 10 10 11 13 11 12 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 313 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723802400000000000000000000000000000000000300000000000000000010000001E00040020000C0C81980232C680104110810224424300820000202200288800066C8A08262280919380300064C01108C807B0C0100E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethoxy-(3-methyl-4-nitro-phenoxy)-thioxo-lambda5-phosphane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidenephosphorane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethoxy-(3-methyl-4-nitro-phenoxy)-sulfanylidene-lambda5-phosphane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethoxy-(3-methyl-4-nitro-phenoxy)-thioxo-phosphorane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZNOLGFHPUIJIMJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.01738065 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H12NO5PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.01738065 17 0 0 0 0 0 0 0 1 -1