[1-(4-acetamidophenoxy)-1-(4-nitrophenyl)-3-sulfooxy-propan-2-yl] hydrogen sulfate

Systemtic Name: [1-(4-acetamidophenoxy)-1-(4-nitrophenyl)-3-sulfooxy-propan-2-yl] hydrogen sulfate Openeye Name: [2-(4-acetamidophenoxy)-2-(4-nitrophenyl)-1-(sulfooxymethyl)ethyl] hydrogen sulfate CAS Name: sulfuric acid [1-(4-acetamidophenoxy)-1-(4-nitrophenyl)-3-sulfooxypropan-2-yl] ester IUPAC Name: [1-(4-acetamidophenoxy)-1-(4-nitrophenyl)-3-sulfooxypropan-2-yl] hydrogen sulfate Traditional Name: sulfuric acid [2-(4-acetamidophenoxy)-2-(4-nitrophenyl)-1-(sulfoxymethyl)ethyl] ester Formula: C17H18N2O12S2 MolecularWeight: 506.46102

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)OC(C2=CC=C(C=C2)[N+](=O)[O-])C(COS(=O)(=O)O)OS(=O)(=O)O

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)OC(C2=CC=C(C=C2)[N+](=O)[O-])C(COS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C17H18N2O12S2/c1-11(20)18-13-4-8-15(9-5-13)30-17(12-2-6-14(7-3-12)19(21)22)16(31-33(26,27)28)10-29-32(23,24)25/h2-9,16-17H,10H2,1H3,(H,18,20)(H,23,24,25)(H,26,27,28)