[3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl] 2-nitrobenzenesulfonate

Systemtic Name: [3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl] 2-nitrobenzenesulfonate Openeye Name: [3-(4,6,6-trimethyl-2-thioxo-1H-pyrimidin-3-yl)phenyl] 2-nitrobenzenesulfonate CAS Name: 2-nitrobenzenesulfonic acid [3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl] ester IUPAC Name: [3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl] 2-nitrobenzenesulfonate Traditional Name: 2-nitrobenzenesulfonic acid [3-(4,6,6-trimethyl-2-thioxo-1H-pyrimidin-3-yl)phenyl] ester Formula: C19H19N3O5S2 MolecularWeight: 433.50126

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(NC(=S)N1C2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])(C)C

Isomeric SMILES

CC1=CC(NC(=S)N1C2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])(C)C

InChI

InChI=1S/C19H19N3O5S2/c1-13-12-19(2,3)20-18(28)21(13)14-7-6-8-15(11-14)27-29(25,26)17-10-5-4-9-16(17)22(23)24/h4-12H,1-3H3,(H,20,28)