18621 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 16 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 10 15 3 4 5 6 7 13 14 8 9 11 16 12 17 11 12 18 19 20 21 22 23 24 25 26 27 28 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 2.866 3.732 2.866 4.5981 3.232 4.232 2.866 2 3.732 2.866 2 3.732 4.5981 2.232 2 1.4631 4.269 1.4631 4.269 5.2181 4.5981 3.9781 2.232 1.612 2.232 1.69 1.4631 2.31 -2.75 1.75 1.25 2.25 2.616 0.884 0.25 -0.25 -0.25 -1.75 -1.25 -1.25 3.25 2.616 -3.25 0.06 0.06 -1.56 -1.56 3.25 3.87 3.25 3.236 2.616 1.996 -2.7131 -3.56 -3.7869 8 8 8 8 8 8 7 7 8 9 10 10 8 9 11 12 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 220 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 00000371C0703802400000000000000000000000000000000000300000000000000000010000001A0400002000080480D002B20780000118804020420080020000202810088818060888082622A0111280300024C0110888078040000000800000000000000100000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (4-methylsulfanylphenyl) phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphoric acid dimethyl [4-(methylthio)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (4-methylsulfanylphenyl) phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (4-methylsulfanylphenyl) phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (4-methylsulfanylphenyl) phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphoric acid dimethyl [4-(methylthio)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BUDNNLHZOCBLAU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.02721706 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H13O4PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COP(=O)(OC)OC1=CC=C(C=C1)SC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COP(=O)(OC)OC1=CC=C(C=C1)SC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.02721706 15 0 0 0 0 0 0 0 1 -1