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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(NC(=S)N1C2=CC=CC=C2OS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])(C)C

Isomeric SMILES

CC1=CC(NC(=S)N1C2=CC=CC=C2OS(=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)14-8-4-6-10-16(14)27-29(25,26)17-11-7-5-9-15(17)22(23)24/h4-12H,1-3H3,(H,20,28)