70597280 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 17 11 9 9 9 8 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 2 1 9 -1 11 -1 13 1 1 3 4 5 6 6 7 7 8 9 10 11 12 13 14 14 15 15 15 16 16 17 18 19 19 19 20 20 21 22 23 23 24 25 28 28 28 22 26 26 26 14 16 27 28 27 13 13 29 29 18 17 20 17 18 27 22 23 30 21 24 25 26 21 31 32 24 25 33 34 35 29 36 37 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 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 36 37 8.0622 7.1962 6.3301 7.3301 5.3301 6.3301 5.4641 3.732 2 2.866 6.3301 7.1962 2.866 5.4641 4.5981 6.3301 5.4641 3.732 6.3301 4.5981 3.732 7.1962 5.4641 7.1962 5.4641 6.3301 4.5981 5.4641 6.3301 6.001 4.5981 3.1951 4.9272 7.7331 4.9272 5.252 4.8535 -1.75 5.75 -5.75 -4.75 -4.75 -0.75 2.75 2.75 0.75 2.25 5.25 3.75 1.25 -0.25 1.25 -1.75 0.75 0.75 -3.75 -0.75 -0.25 -2.25 -2.25 -3.25 -3.25 -4.75 2.25 3.75 4.25 1.06 -1.37 -0.56 -1.94 -3.56 -3.56 4.3326 3.6423 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 16 16 18 19 19 20 22 23 17 20 17 18 22 23 21 24 25 21 24 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 592 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A39A0040000000000000000000000000000000000306000000000000000014000001F02040000000C0EA1983230CE80104400890224D24B02820800242740288801466FCA0D263B85B79F8239A0E6C0110AE9C7FAC8308E20400120000208004080024000041000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoyl]oxyacetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-oxomethoxy]acetate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-phenyl]carbonyloxyethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoyl]oxyacetate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H9ClF3NO7.Na/c17-11-5-8(16(18,19)20)1-4-13(11)28-9-2-3-12(21(25)26)10(6-9)15(24)27-7-14(22)23;/h1-6H,7H2,(H,22,23);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PJOWOFZOKSHVDX-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.9839081 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H8ClF3NNaO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.67 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.9839081 29 0 0 0 0 0 0 0 2 -1