sodium 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate

Systemtic Name: sodium 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate Openeye Name: sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate CAS Name: sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name: sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate Traditional Name: sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate Formula: C28H12Cl2F6N2NaO10- MolecularWeight: 744.288469

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)[O-].C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)[O-].[Na+]

Isomeric SMILES

C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)[O-].C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)[O-].[Na+]

InChI

InChI=1S/2C14H7ClF3NO5.Na/c2*15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;/h2*1-6H,(H,20,21);/q;;+1/p-2