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

Systemtic Name: disodium [1-(4-isothiocyanatophenyl)-1-phenoxy-3-sulfonatooxy-propan-2-yl] sulfate Openeye Name: disodium [2-(4-isothiocyanatophenyl)-2-phenoxy-1-(sulfonatooxymethyl)ethyl] sulfate CAS Name: disodium [1-(4-isothiocyanatophenyl)-1-phenoxy-3-sulfonatooxypropan-2-yl] sulfate IUPAC Name: disodium [1-(4-isothiocyanatophenyl)-1-phenoxy-3-sulfonatooxypropan-2-yl] sulfate Traditional Name: disodium [2-(4-isothiocyanatophenyl)-2-phenoxy-1-(sulfatomethyl)ethyl] sulfate Formula: C16H13NNa2O9S3 MolecularWeight: 505.45026

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H15NO9S3.2Na/c18-28(19,20)24-10-15(26-29(21,22)23)16(25-14-4-2-1-3-5-14)12-6-8-13(9-7-12)17-11-27;;/h1-9,15-16H,10H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2