24848164 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 17 17 17 11 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 4 1 5 -1 1 2 3 4 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 12 18 19 5 8 9 10 26 10 11 12 13 14 15 20 16 17 21 18 22 18 23 19 24 19 25 1 1 1 7 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 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 7.001 5.269 8.7331 0 1 5.269 3.5369 5.269 6.135 4.403 6.135 7.001 6.135 4.403 6.135 7.8671 7.001 5.269 7.8671 6.672 5.5981 3.866 6.672 8.404 7.001 3 3 0 6 3.06 3.06 4 3 3 4.5 2.5 2.5 4 5.5 1.5 1.5 4.5 6 1 5.5 2.81 5.81 1.19 1.19 4.19 6.62 2.69 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 14 15 16 17 10 11 12 13 14 15 16 17 18 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 254 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0000037180703120060000000000000000000000000000000000306000000000000000014000001A02000800000806809020300680000600800020420000020800202540088800068B880D262387331A827823A4C0110BB8078040000000200001008048000040000201009000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;5-chloro-2-(2,4-dichlorophenoxy)phenol;fluoride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;5-chloro-2-(2,4-dichlorophenoxy)phenol;fluoride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;5-chloro-2-(2,4-dichlorophenoxy)phenol;fluoride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;5-chloro-2-(2,4-dichlorophenoxy)phenol;fluoride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[2,4-bis(chloranyl)phenoxy]-5-chloranyl-phenol;fluoride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;5-chloro-2-(2,4-dichlorophenoxy)phenol;fluoride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H7Cl3O2.FH.Na/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16;;/h1-6,16H;1H;/q;;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XFIPBHVSZAZCKV-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.939335 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H7Cl3FNaO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl.[F-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl.[F-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.939335 19 0 0 0 0 0 0 0 3 -1