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

Systemtic Name: [1-(4-isothiocyanatophenyl)-1-phenoxy-3-sulfooxy-propan-2-yl] hydrogen sulfate Openeye Name: [2-(4-isothiocyanatophenyl)-2-phenoxy-1-(sulfooxymethyl)ethyl] hydrogen sulfate CAS Name: sulfuric acid [1-(4-isothiocyanatophenyl)-1-phenoxy-3-sulfooxypropan-2-yl] ester IUPAC Name: [1-(4-isothiocyanatophenyl)-1-phenoxy-3-sulfooxypropan-2-yl] hydrogen sulfate Traditional Name: sulfuric acid [2-(4-isothiocyanatophenyl)-2-phenoxy-1-(sulfoxymethyl)ethyl] ester Formula: C16H15NO9S3 MolecularWeight: 461.4866

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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

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

InChI

InChI=1S/C16H15NO9S3/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)