disodium 5-isothiocyanato-2-(3-oxidanidyl-6-oxidanylidene-xanthen-9-yl)benzoate

Systemtic Name: disodium 5-isothiocyanato-2-(3-oxidanidyl-6-oxidanylidene-xanthen-9-yl)benzoate Openeye Name: disodium 5-isothiocyanato-2-(3-oxido-6-oxo-xanthen-9-yl)benzoate CAS Name: disodium 5-isothiocyanato-2-(3-oxido-6-oxo-9-xanthenyl)benzoate IUPAC Name: disodium 5-isothiocyanato-2-(3-oxido-6-oxoxanthen-9-yl)benzoate Traditional Name: disodium 5-isothiocyanato-2-(3-keto-6-oxido-xanthen-9-yl)benzoate Formula: C21H9NNa2O5S MolecularWeight: 433.3444

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1N=C=S)C(=O)[O-])C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)[O-].[Na+].[Na+]

Isomeric SMILES

C1=CC(=C(C=C1N=C=S)C(=O)[O-])C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)[O-].[Na+].[Na+]

InChI

InChI=1S/C21H11NO5S.2Na/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)14-4-1-11(22-10-28)7-17(14)21(25)26;;/h1-9,23H,(H,25,26);;/q;2*+1/p-2