9852645 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 16 8 8 8 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 2 3 3 4 4 5 6 6 7 7 10 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 27 27 28 5 8 9 16 14 15 20 38 21 39 40 25 41 26 42 11 12 13 29 14 17 15 18 16 19 20 21 24 22 30 23 31 27 32 25 26 25 33 26 34 28 35 28 36 37 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 2 1 2 1 1 1 2 2 1 1 1 1 1 1 2 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 7.0682 6.0682 4.3198 7.8167 7.0682 2.5381 9.5984 8.0683 7.0682 6.0682 5.2022 6.9343 5.5682 5.2022 6.9343 6.0682 4.3083 7.8282 4.5682 4.3083 7.8282 3.4022 8.7343 5.5682 3.4022 8.7343 4.0682 4.5682 6.5067 4.3154 7.821 4.2582 2.8665 9.27 5.8783 3.4482 4.2582 3.7865 8.35 7.6052 2 10.1365 1.8864 -1.8456 -2.8802 -2.8802 2.8864 -1.8698 -1.8698 1.8864 0.8864 0.1544 -0.3456 -0.3456 1.0204 -1.3456 -1.3456 1.8864 0.189 0.189 1.0204 -1.8803 -1.8803 -0.3248 -0.3248 2.7524 -1.3664 -1.3664 1.8864 2.7524 0.5928 0.809 0.809 0.4835 -0.0128 -0.0128 3.2894 1.8864 3.2894 -3.1964 -3.1964 3.1964 -1.5619 -1.5619 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 13 14 15 16 17 18 19 20 21 22 23 24 27 14 17 15 18 16 19 20 21 24 22 23 27 25 26 25 26 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 633 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C0783C004000000000000000000000000000000000003460C1000000000000915000001A04000800000D0480D8003007800006828002204200704208402020000888180688880D272286311A827823A5C0150BB80780E0FC0EA0000108000C40004000021000188000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)benzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)benzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4,5,6-tetrahydroxy-9<I>H</I>-xanthen-9-yl)benzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)benzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,4,5,6-tetrakis(oxidanyl)-9H-xanthen-9-yl]benzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)besylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H14O8S/c20-12-7-5-10-15(9-3-1-2-4-14(9)28(24,25)26)11-6-8-13(21)17(23)19(11)27-18(10)16(12)22/h1-8,15,20-23H,(H,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NYHJPUBZHJYEKW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.04093857 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H14O8S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C2C3=C(C(=C(C=C3)O)O)OC4=C2C=CC(=C4O)O)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C2C3=C(C(=C(C=C3)O)O)OC4=C2C=CC(=C4O)O)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 153 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.04093857 28 0 0 0 0 0 0 0 1 -1