168014 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 16 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 1 2 3 3 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 2 4 5 6 12 9 14 7 8 10 15 11 16 10 11 17 18 13 19 20 21 22 23 24 25 26 1 2 2 1 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 3 3 3 4 2 3 2.134 3.866 3 2.134 3.866 3.866 3.866 2.134 1.597 4.403 1.597 4.403 4.0781 4.4766 4.486 3.866 3.246 1.824 1.597 2.444 1 2 -3 1 1 -0 -0.5 -0.5 -2 -1.5 -1.5 2.5 3.5 -3.5 -0.19 -0.19 -1.81 -1.81 1.9174 2.6077 3.5 4.12 3.5 -2.9631 -3.81 -4.0369 8 8 8 8 8 8 6 6 7 8 9 9 7 8 10 11 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 247 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0703800400000000000000000000000000000000000300000000000000000010000001A04000000000804A0D0023207800004028000204200704208402020000888180608880C262284311A80302024C01108A8078040000000800000000000000100000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-methoxybenzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxybenzenesulfonic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-methoxybenzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-methoxybenzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-methoxybenzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxybenzenesulfonic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H12O4S/c1-3-13-14(10,11)9-6-4-8(12-2)5-7-9/h4-7H,3H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LPOCJNUBBCMEGA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.04563003 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H12O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOS(=O)(=O)C1=CC=C(C=C1)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOS(=O)(=O)C1=CC=C(C=C1)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.04563003 14 0 0 0 0 0 0 0 1 -1