4766 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 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 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 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 2 3 4 9 7 24 38 25 39 8 10 11 9 12 13 14 16 15 17 18 26 19 27 20 28 21 29 22 30 23 31 19 32 33 24 34 25 35 24 36 25 37 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 2 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 4.6783 5.2619 5.4883 4.3709 8.6571 3.4488 4.6783 3.732 3.732 5.673 4.3709 2.866 2.866 6.0813 3.3931 6.2594 5.0413 2 2 7.076 3.0857 7.2541 4.7339 7.6624 3.7562 2.866 2.866 5.7177 2.9775 6.0062 5.6475 1.4631 1.4631 7.3292 2.4795 7.6176 5.1496 9.0206 2.8426 -2.2971 -1.4924 -2.8835 -3.2487 -0.2764 3.1187 -0.6876 -0.9924 -1.9924 -0.5848 0.264 -0.4924 -2.4924 0.328 0.4736 -1.3949 1.0059 -0.9924 -1.9924 0.4308 1.4252 -1.292 1.9575 -0.3792 2.1671 0.1276 -3.1124 0.8302 0.0135 -1.9608 0.876 -0.6824 -2.3024 0.9968 1.5551 -1.7943 2.4176 -0.7786 3.2487 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 10 11 11 12 13 14 15 16 17 18 20 21 22 23 9 12 13 14 16 15 17 18 19 20 21 22 23 19 24 25 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 545 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 00000371C07838004000000000000000000000000001200000003060C0000000000048015000001A04000800000C4480D80030078000020280022042007042004020200008881806088808262282111280700024C01108980780E0F40EA0000000000400004000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1&lambda;<SUP>6</SUP>-benzoxathiol-3-yl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(4-hydroxyphenyl)-1,1-bis(oxidanylidene)-2,1lambda6-benzoxathiol-3-yl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(4-hydroxyphenyl)-1,1-diketo-2,1lambda6-benzoxathiol-3-yl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BELBBZDIHDAJOR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.05619472 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H14O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O 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 2021.10.14 354.05619472 25 0 0 0 0 0 0 0 1 2