6415265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 5 5 6 7 7 8 8 9 11 11 12 12 13 13 14 2 3 7 9 10 6 19 9 8 11 10 12 10 13 15 14 16 14 17 18 2 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 6 -1 5 9 1 10 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 4.6783 5.4883 4.3709 4.9889 6.7619 6.2619 3.732 3.732 5.2619 4.6783 2.866 2.866 2 2 2.866 2.866 1.4631 1.4631 7.3819 0.8042 1.3906 1.7558 -1.7558 -0.8666 -0.0005 0.4995 -0.5005 -0.0005 -0.8053 0.9995 -1.0005 0.4995 -0.5005 1.6195 -1.6205 0.8095 -0.8105 -0.8666 8 8 8 8 8 8 7 7 8 11 12 13 8 11 12 13 14 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180723800400000000000000000000000000120000000300000000000000048010000001E04040800000C0481D80030018010000AA802A07200704200002408100888192000C8082032A015108021002080002889870888808E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2E)-2-hydroxyimino-1,1-dioxo-benzothiophen-3-one IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (2E)-2-hydroxyimino-1,1-dioxo-1-benzothiophen-3-one IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2E)-2-hydroxyimino-1,1-dioxo-1-benzothiophen-3-one IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2E)-2-hydroxyimino-1,1-bis(oxidanylidene)-1-benzothiophen-3-one IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (2E)-2-hydroximino-1,1-diketo-benzothiophen-3-one InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C8H5NO4S/c10-7-5-3-1-2-4-6(5)14(12,13)8(7)9-11/h1-4,11H/b9-8+ InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 PMUIOXSTYQCLRU-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 210.993929 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C8H5NO4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 211.1946 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC=C2C(=C1)C(=O)C(=NO)S2(=O)=O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC=C2C(=C1)C(=O)/C(=N\O)/S2(=O)=O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 92.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 210.993929 14 0 0 0 1 1 0 0 1 3