disodium [1-(4-isothiocyanatophenoxy)-1-(4-isothiocyanatophenyl)-3-sulfonatooxy-propan-2-yl] sulfate

Systemtic Name: disodium [1-(4-isothiocyanatophenoxy)-1-(4-isothiocyanatophenyl)-3-sulfonatooxy-propan-2-yl] sulfate Openeye Name: disodium [2-(4-isothiocyanatophenoxy)-2-(4-isothiocyanatophenyl)-1-(sulfonatooxymethyl)ethyl] sulfate CAS Name: disodium [1-(4-isothiocyanatophenoxy)-1-(4-isothiocyanatophenyl)-3-sulfonatooxypropan-2-yl] sulfate IUPAC Name: disodium [1-(4-isothiocyanatophenoxy)-1-(4-isothiocyanatophenyl)-3-sulfonatooxypropan-2-yl] sulfate Traditional Name: disodium [2-(4-isothiocyanatophenoxy)-2-(4-isothiocyanatophenyl)-1-(sulfatomethyl)ethyl] sulfate Formula: C17H12N2Na2O9S4 MolecularWeight: 562.52472

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(C(COS(=O)(=O)[O-])OS(=O)(=O)[O-])OC2=CC=C(C=C2)N=C=S)N=C=S.[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC=C1C(C(COS(=O)(=O)[O-])OS(=O)(=O)[O-])OC2=CC=C(C=C2)N=C=S)N=C=S.[Na+].[Na+]

InChI

InChI=1S/C17H14N2O9S4.2Na/c20-31(21,22)26-9-16(28-32(23,24)25)17(12-1-3-13(4-2-12)18-10-29)27-15-7-5-14(6-8-15)19-11-30;;/h1-8,16-17H,9H2,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2