159087 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 53 8 8 8 8 8 8 8 8 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 3 4 5 6 7 8 9 10 10 11 11 13 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21 22 22 22 2 3 4 5 10 12 17 18 19 12 17 18 19 11 13 12 14 15 23 16 24 16 25 26 20 21 22 27 28 29 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 1 2 1 1 1 1 2 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 4.6783 5.2619 4.9889 5.673 4.3709 4.9889 6.6838 5.851 2.7661 3.732 3.732 4.6783 2.866 2.866 2 2 5.7332 6.2594 3.7565 5.527 7.2541 4.1328 2.866 2.866 1.4631 1.4631 4.9203 5.3992 6.1337 7.1903 7.8708 7.3178 3.5584 4.3661 4.7072 0.0536 0.8583 -0.8969 -0.0492 -0.898 2.6136 -1.2541 1.6737 -1.5496 0.3583 1.3583 1.6631 -0.1417 1.8583 0.3583 1.3583 -1.5648 0.7608 -1.687 -2.5433 0.658 -2.6136 -0.7617 2.4783 0.0483 1.6683 -2.4154 -3.1499 -2.6711 0.0413 0.5943 1.2747 -2.8469 -3.188 -2.3803 8 8 8 8 8 8 10 10 11 13 14 15 11 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 499 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703C00000200000000000000000000000120000000300000000000000048010000001A00200000000C00829800320880000000880220D208000200002400000888010008C808263280151080310024C00108898788C8208E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1,1-diacetoxy-3-oxo-1lambda5,2-benziodoxol-1-yl) acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid (1,1-diacetyloxy-3-oxo-1lambda5,2-benziodoxol-1-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1,1-diacetyloxy-3-oxo-1&lambda;<SUP>5</SUP>,2-benziodoxol-1-yl) acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1,1-diacetyloxy-3-oxo-1lambda5,2-benziodoxol-1-yl) acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1,1-diacetyloxy-3-oxidanylidene-1lambda5,2-benziodoxol-1-yl) ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid (1,1-diacetoxy-3-keto-1lambda5,2-benziodoxol-1-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H13IO8/c1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14/h4-7H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NKLCNNUWBJBICK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.96551 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H13IO8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OI1(C2=CC=CC=C2C(=O)O1)(OC(=O)C)OC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OI1(C2=CC=CC=C2C(=O)O1)(OC(=O)C)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.96551 22 0 0 0 0 0 0 0 1 -1