65565 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 26 26 27 27 27 28 28 28 29 30 30 30 31 31 31 32 32 32 33 33 33 2 3 4 11 7 25 62 24 63 8 9 10 11 16 12 15 13 14 19 23 27 22 28 18 35 17 34 26 36 21 24 20 25 29 37 32 33 38 30 31 39 25 41 24 40 29 42 43 44 48 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 61 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 5.2407 5.8243 6.0508 4.9334 4.0113 9.2195 5.2407 4.2945 6.2354 4.9334 4.2945 6.8218 5.6038 3.9556 6.6438 3.4285 7.6384 3.6482 3.4285 2.6704 8.0468 5.2964 7.8165 8.2248 4.3186 2.5625 6.4135 6.5554 2.5625 9.0415 7.4604 2.363 2 6.2802 3.5399 3.4285 3.4285 3.0861 8.4103 8.1801 5.7121 2.0255 5.8475 6.1603 6.7459 7.1454 6.3648 6.9795 2.0255 9.1052 9.6582 8.9777 7.9626 7.0968 6.9582 2.953 2.1725 1.7731 1.54 1.5843 2.46 4.4269 9.5831 -2.4621 -1.6574 -3.0485 -3.4137 2.9537 -0.4414 -0.8527 -1.1574 -0.7499 0.0989 -2.1574 -1.5599 0.8409 0.3085 0.163 -0.6574 0.2658 1.2601 -2.6574 1.4697 1.1786 1.7925 -1.4571 -0.5442 2.0021 -1.1574 -2.4727 1.1483 -2.1574 1.2814 1.9887 2.4213 0.7277 0.6652 -0.1515 -0.0374 -3.2774 1.9298 0.6764 -1.9593 2.2525 -0.8474 -2.2196 -3.0387 0.5583 1.3389 1.7383 -2.7259 -2.4674 0.6647 1.3452 1.8982 2.3522 2.4909 1.6251 2.6119 3.0113 2.2307 1.1434 0.2677 0.3121 3.4137 -0.9437 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 13 14 15 16 17 18 19 22 23 26 11 16 12 15 13 14 19 23 22 18 17 26 24 25 29 25 24 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 751 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E07838004000000000000000000000000001200000003060C0000000000048015000001A04000800000D4480D80032078000020280022042007042004020200008881806088808262282111280700024C01108980780E0F40EE0000300001C0000C000060000380000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-isopropyl-5-methyl-phenol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 5-methyl-4-[3-(2-methyl-4-oxidanyl-5-propan-2-yl-phenyl)-1,1-bis(oxidanylidene)-2,1$l^{6}-benzoxathiol-3-yl]-2-propan-2-yl-phenol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-diketo-2,1$l^{6}-benzoxathiol-3-yl]-2-isopropyl-5-methyl-phenol InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 PRZSXZWFJHEZBJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.04.04 6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 466.181395 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C27H30O5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 466.5891 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 92.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 466.181395 33 0 0 0 0 0 0 0 1 45