54688430 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 16 8 8 8 8 8 8 7 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 2 3 3 6 6 7 8 8 9 9 10 10 11 11 11 13 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 24 24 24 4 5 8 10 13 14 12 34 21 24 14 9 25 12 14 15 16 12 13 17 18 19 26 20 27 22 28 23 29 21 30 21 31 23 32 33 35 36 37 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 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 7.2641 4.666 4.666 7.7641 6.7641 10.7282 6.3981 6.3981 5.5321 8.1301 3.8 4.666 3.8 5.5321 8.1301 8.9962 2.9061 2.9061 8.9962 9.8622 9.8622 2 2 11.5942 6.3981 7.5932 8.9962 2.9132 2.9132 8.9962 10.3991 1.4643 1.4643 4.1291 11.9042 12.1312 11.2842 0.095 -1.405 1.595 0.961 -0.771 -1.905 -1.405 0.595 0.095 -0.405 0.095 0.595 -0.905 -0.905 -1.405 0.095 0.6297 -1.4397 -1.905 -0.405 -1.405 0.1158 -0.9258 -1.405 1.215 -1.715 0.715 1.2496 -2.0596 -2.525 -0.095 0.4279 -1.2379 1.905 -1.9419 -1.095 -0.8681 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 10 10 11 11 11 13 15 16 17 18 19 20 22 13 14 12 14 15 16 12 13 17 18 19 20 22 23 21 21 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 615 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3800400000000000000000000000000000000000306080000000000000814000001E04104800000C0C81D802320F80400602880224D248704208102020000888188608C80E272284311A837A20A5C01108B90780C0200E00800000000800000100000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-hydroxy-2-oxo-chromen-3-yl)-4-methoxy-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-hydroxy-2-oxo-1-benzopyran-3-yl)-4-methoxybenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-N-(4-oxidanyl-2-oxidanylidene-chromen-3-yl)benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-hydroxy-2-keto-chromen-3-yl)-4-methoxy-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO6S/c1-22-10-6-8-11(9-7-10)24(20,21)17-14-15(18)12-4-2-3-5-13(12)23-16(14)19/h2-9,17-18H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XDNKJNDTIYUQDU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.04635831 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13NO6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)S(=O)(=O)NC2=C(C3=CC=CC=C3OC2=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)S(=O)(=O)NC2=C(C3=CC=CC=C3OC2=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.04635831 24 0 0 0 0 0 0 0 1 -1