disodium 2-[[[2-chloranyl-5-(trifluoromethyl)phenyl]diazenyl]-ethyl-amino]-5-sulfonato-benzoate

Systemtic Name: disodium 2-[[[2-chloranyl-5-(trifluoromethyl)phenyl]diazenyl]-ethyl-amino]-5-sulfonato-benzoate Openeye Name: disodium 2-[[2-chloro-5-(trifluoromethyl)phenyl]azo-ethyl-amino]-5-sulfonato-benzoate CAS Name: disodium 2-[[2-chloro-5-(trifluoromethyl)phenyl]azo-ethylamino]-5-sulfonatobenzoate IUPAC Name: disodium 2-[[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-ethylamino]-5-sulfonatobenzoate Traditional Name: disodium 2-[[2-chloro-5-(trifluoromethyl)phenyl]azo-ethyl-amino]-5-sulfonato-benzoate Formula: C16H11ClF3N3Na2O5S MolecularWeight: 495.76839

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Descriptors Computed from Structure

Canonical SMILES:

CCN(C1=C(C=C(C=C1)S(=O)(=O)[O-])C(=O)[O-])N=NC2=C(C=CC(=C2)C(F)(F)F)Cl.[Na+].[Na+]

Isomeric SMILES

CCN(C1=C(C=C(C=C1)S(=O)(=O)[O-])C(=O)[O-])N=NC2=C(C=CC(=C2)C(F)(F)F)Cl.[Na+].[Na+]

InChI

InChI=1S/C16H13ClF3N3O5S.2Na/c1-2-23(14-6-4-10(29(26,27)28)8-11(14)15(24)25)22-21-13-7-9(16(18,19)20)3-5-12(13)17;;/h3-8H,2H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2