[1-(4-isothiocyanatophenoxy)-1-(4-isothiocyanatophenyl)-3-sulfooxy-propan-2-yl] hydrogen sulfate

Systemtic Name: [1-(4-isothiocyanatophenoxy)-1-(4-isothiocyanatophenyl)-3-sulfooxy-propan-2-yl] hydrogen sulfate Openeye Name: [2-(4-isothiocyanatophenoxy)-2-(4-isothiocyanatophenyl)-1-(sulfooxymethyl)ethyl] hydrogen sulfate CAS Name: sulfuric acid [1-(4-isothiocyanatophenoxy)-1-(4-isothiocyanatophenyl)-3-sulfooxypropan-2-yl] ester IUPAC Name: [1-(4-isothiocyanatophenoxy)-1-(4-isothiocyanatophenyl)-3-sulfooxypropan-2-yl] hydrogen sulfate Traditional Name: sulfuric acid [2-(4-isothiocyanatophenoxy)-2-(4-isothiocyanatophenyl)-1-(sulfoxymethyl)ethyl] ester Formula: C17H14N2O9S4 MolecularWeight: 518.56106

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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

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

InChI

InChI=1S/C17H14N2O9S4/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)