8293 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 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 6 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 7 8 9 10 3 4 5 6 11 16 17 22 23 12 13 14 15 14 18 15 19 20 21 24 25 26 27 28 29 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 3.732 2.366 2.866 3.732 2 3.366 4.732 2.732 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 2 4.366 2.3291 5.135 2.3291 5.135 4.269 3.1951 1.38 2 2.62 4.366 4.986 4.366 2.345 -1.289 -2.155 -1.655 -2.655 -3.021 2.345 2.345 3.345 1.345 -0.655 0.845 0.845 -0.155 -0.155 -3.655 -3.021 1.155 1.155 -0.465 -0.465 3.655 3.655 -3.655 -4.275 -3.655 -3.641 -3.021 -2.401 8 8 8 8 8 8 10 10 11 11 12 13 12 13 14 15 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 377 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0723802600000000000000000000000000000000000300000000000000000010000001A0410402000080480D00232078000011280002042007042001020200008881806088808262280111280300024C0110888078040000000800000000000000100000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dimethoxyphosphinothioyloxybenzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dimethoxyphosphinothioyloxybenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dimethoxyphosphinothioyloxybenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dimethoxyphosphinothioyloxybenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dimethoxyphosphinothioyloxybenzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dimethoxythiophosphoryloxybenzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BSBSDQUZDZXGFN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.98945183 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H12NO5PS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 128 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.98945183 17 0 0 0 0 0 0 0 1 -1