6451 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 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 2 3 4 5 5 5 5 6 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 28 29 24 25 28 29 6 7 8 15 11 30 44 31 45 12 13 14 15 18 16 20 17 21 19 24 26 25 27 22 32 23 33 28 34 29 35 23 36 37 30 31 38 39 40 41 42 43 30 31 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 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 7.8404 5.4044 7.4843 2.108 4.6783 5.2619 5.4883 4.3709 8.6571 3.4488 4.6783 3.732 5.673 4.3709 3.732 6.2594 5.0413 2.866 2.866 6.0813 3.3931 2 2 7.2541 4.7339 5.851 5.9929 7.076 3.0857 7.6624 3.7562 2.866 2.866 5.7177 2.9775 1.4631 1.4631 5.2851 5.5979 6.417 6.1835 6.5829 5.8023 9.0206 2.8426 -2.1021 2.6995 1.3437 1.6348 -2.2971 -1.4924 -2.8835 -3.2487 -0.2764 3.1187 -0.6876 -0.9924 -0.5848 0.264 -1.9924 -1.3949 1.0059 -0.4924 -2.4924 0.328 0.4736 -0.9924 -1.9924 -1.292 1.9575 -2.3077 1.3133 0.4308 1.4252 -0.3792 2.1671 0.1276 -3.1124 0.8302 0.0135 -0.6824 -2.3024 -2.0545 -2.8737 -2.5608 0.7233 1.5039 1.9033 -0.7786 3.2487 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 14 15 16 17 18 19 20 21 22 24 25 28 29 15 18 16 20 17 21 19 24 25 22 23 28 29 23 30 31 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 742 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783800401C000000000000000000000001200000003060C0000000000048015000001A0440080001AC4480D8003207800002028002204200704200402020040888180408A808262282111280700024C011089A1780E0F40EA2000110003484004400022000690800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methyl-phenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1&lambda;<SUP>6</SUP>-benzoxathiol-3-yl]-3-methylphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[3,5-bis(bromanyl)-2-methyl-4-oxidanyl-phenyl]-1,1-bis(oxidanylidene)-2,1lambda6-benzoxathiol-3-yl]-2,6-bis(bromanyl)-3-methyl-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methyl-phenyl)-1,1-diketo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FRPHFZCDPYBUAU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 697.72545 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H14Br4O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 698.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 693.72955 31 0 0 0 0 0 0 0 1 9