5286961 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 34 35 36 37 38 39 40 41 42 43 44 45 35 35 16 8 8 8 8 8 6 6 6 6 6 6 6 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 3 3 3 4 5 5 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 25 27 28 28 28 29 29 29 23 25 4 6 7 13 44 22 45 26 10 11 12 13 16 14 17 15 19 21 18 30 20 31 24 32 23 33 22 28 25 34 26 29 27 35 23 27 36 26 37 38 39 40 41 42 43 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 9 10 11 12 19 15 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 34 35 36 37 38 39 40 41 42 43 44 45 3.732 3.732 6.1481 6.9142 5.4641 5.5054 5.6482 2 5.4641 6.4489 5.4641 4.5981 6.7909 6.3301 3.732 7.0917 4.5981 6.3301 4.5981 2.866 7.7757 5.4641 4.5981 8.0765 3.732 2.866 8.4185 7.1962 2 6.8671 3.732 6.8796 4.0611 5.135 7.9878 8.475 9.0291 6.8862 7.7331 7.5062 1.69 1.4631 2.31 6.8065 4.9272 -2.4114 3.5886 2.468 3.1108 -3.4114 3.234 1.602 2.5886 0.5886 0.7623 -0.4114 1.0886 1.702 -0.9114 0.5886 -0.0038 -0.9114 -1.9114 2.0886 1.0886 1.8756 -2.4114 -1.9114 0.1699 2.5886 2.0886 1.1096 -2.4114 0.5886 -0.6014 -0.0314 -0.5864 -0.6014 2.3986 2.4582 -0.3051 1.2172 -2.9483 -2.7214 -1.8744 1.1256 0.2786 0.0517 3.7214 -3.7214 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 13 14 16 17 18 21 22 24 13 16 14 17 21 18 24 23 22 27 23 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 868 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 2 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 00000371E0783800401800000000000000000000000000000000306080000000000000014000001A0440080001AC0480D8003207800002828802A05200704200402020040888190408E828262282111280700024C011089B9780C0E00E20000210000C04004000042000180800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-(3-bromo-4-hydroxy-5-methyl-phenyl)-(3-bromo-5-methyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]benzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(<I>Z</I>)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-(3-bromanyl-5-methyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-(3-bromanyl-5-methyl-4-oxidanyl-phenyl)methyl]benzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-(3-bromo-4-hydroxy-5-methyl-phenyl)-(3-bromo-4-keto-5-methyl-cyclohexa-2,5-dien-1-ylidene)methyl]besylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28/h3-10,24H,1-2H3,(H,26,27,28)/b19-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HJZFRHKAXRLQSG-RGEXLXHISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 539.90647 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H16Br2O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1O)Br)C(=C2C=C(C(=O)C(=C2)Br)C)C3=CC=CC=C3S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1O)Br)/C(=C/2\C=C(C(=O)C(=C2)Br)C)/C3=CC=CC=C3S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 537.90852 29 0 0 0 1 1 0 0 1 -1