5547949 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 16 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 1 1 1 2 3 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 2 4 5 13 6 10 9 8 9 12 10 14 11 15 15 21 22 23 24 16 17 25 26 27 28 18 29 19 30 20 31 20 32 33 1 2 2 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 6 -1 2 9 11 7 2 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 3 3 3.866 2 4 3.866 3 3 3.866 3.866 4.732 2.134 3 2.134 4.732 3.866 2.134 3.866 2.134 3 5.269 2.444 1.597 1.824 1.824 1.597 2.444 5.269 4.403 1.597 4.403 1.597 3 1.25 0.25 -4.25 1.25 1.25 -0.25 -1.75 -2.75 -1.25 -3.25 -1.75 -1.25 2.25 -3.25 -2.75 2.75 2.75 3.75 3.75 4.25 -1.44 -0.7131 -0.94 -1.7869 -2.7131 -3.56 -3.7869 -3.06 2.44 2.44 4.06 4.06 4.87 8 8 8 8 8 8 13 13 16 17 18 19 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 587 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723800400000000000000000000000000000000000304000000000000000010000001E04040000000C0C81D000320180100002A803A07200704200402000000888193000D80820228011108020002080000889870000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(Z)-(2,3-dimethyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfonic acid [(Z)-(2,3-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)amino] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(<I>Z</I>)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(Z)-(2,3-dimethyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfonic acid [(Z)-(4-keto-2,3-dimethyl-cyclohexa-2,5-dien-1-ylidene)amino] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H13NO4S/c1-10-11(2)14(16)9-8-13(10)15-19-20(17,18)12-6-4-3-5-7-12/h3-9H,1-2H3/b15-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HBNYMWXXUGEESV-SQFISAMPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.05652907 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H13NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)C=CC1=NOS(=O)(=O)C2=CC=CC=C2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC\1=C(C(=O)C=C/C1=N/OS(=O)(=O)C2=CC=CC=C2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.05652907 20 0 0 0 1 1 0 0 1 -1