1,3-dinitrooxypropan-2-yl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate

Systemtic Name: 1,3-dinitrooxypropan-2-yl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate Openeye Name: [2-nitrooxy-1-(nitrooxymethyl)ethyl] 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate CAS Name: 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoic acid 1,3-dinitrooxypropan-2-yl ester IUPAC Name: 1,3-dinitrooxypropan-2-yl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate Traditional Name: 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoic acid [2-nitrooxy-1-(nitrooxymethyl)ethyl] ester Formula: C12H12N6O12S3 MolecularWeight: 528.45168

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)NC2=NN=C(S2)S(=O)(=O)N)C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)NC2=NN=C(S2)S(=O)(=O)N)C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]

InChI

InChI=1S/C12H12N6O12S3/c13-32(24,25)12-15-14-11(31-12)16-33(26,27)9-3-1-2-7(4-9)10(19)30-8(5-28-17(20)21)6-29-18(22)23/h1-4,8H,5-6H2,(H,14,16)(H2,13,24,25)