8273 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 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 28 28 28 29 29 29 24 25 4 5 6 11 9 26 44 27 45 10 12 13 11 14 17 15 18 16 19 20 30 21 32 22 31 23 33 24 35 25 34 23 36 26 28 27 29 37 26 27 39 40 41 38 42 43 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7.8404 5.4044 4.6783 5.2619 5.4883 4.3709 8.6571 3.4488 4.6783 3.732 3.732 5.673 4.3709 2.866 6.0813 3.3931 2.866 6.2594 5.0413 2 7.076 3.0857 2 7.2541 4.7339 7.6624 3.7562 7.4843 2.108 2.866 2.9775 5.7177 2.866 5.6475 6.0062 1.4631 1.4631 2.2379 8.0503 7.7375 6.9184 1.5017 1.978 9.0206 2.8426 -2.1021 2.6995 -2.2971 -1.4924 -2.8835 -3.2487 -0.2764 3.1187 -0.6876 -0.9924 -1.9924 -0.5848 0.264 -0.4924 0.328 0.4736 -2.4924 -1.3949 1.0059 -0.9924 0.4308 1.4252 -1.9924 -1.292 1.9575 -0.3792 2.1671 1.3437 1.6348 0.1276 0.0135 0.8302 -3.1124 0.876 -1.9608 -0.6824 -2.3024 2.241 1.0905 1.9096 1.5968 1.7647 1.0285 -0.7786 3.2487 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 12 13 13 14 15 16 17 18 19 20 21 22 24 25 11 14 17 15 18 16 19 20 21 22 23 24 25 23 26 27 26 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 680 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07838004018000000000000000000000001200000003060C0000000000048015000001A0440080001AC4480D8003207800002028002204200704200402020040888180408A808262282111280700024C011089A1780E0F40EA0000210000C04004000042000180800000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-methyl-phenol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-methylphenol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-methylphenol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromanyl-4-[3-(3-bromanyl-5-methyl-4-oxidanyl-phenyl)-1,1-bis(oxidanylidene)-2,1$l^{6}-benzoxathiol-3-yl]-6-methyl-phenol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methyl-phenyl)-1,1-diketo-2,1$l^{6}-benzoxathiol-3-yl]-6-methyl-phenol InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 ABIUHPWEYMSGSR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 5.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 539.906472 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C21H16Br2O5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 540.22174 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=C(C(=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)Br)O)C)Br)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=C(C(=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)Br)O)C)Br)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 2012.02.08 537.908519 29 0 0 0 0 0 0 0 1 5