[4-[[4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-bromanyl-6-methoxy-phenyl] benzenesulfonate

Systemtic Name: [4-[[4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-bromanyl-6-methoxy-phenyl] benzenesulfonate Openeye Name: [2-bromo-4-[(4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-6-methoxy-phenyl] benzenesulfonate CAS Name: benzenesulfonic acid [2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] ester IUPAC Name: [2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] benzenesulfonate Traditional Name: benzenesulfonic acid [2-bromo-4-[(4,6-diketo-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-6-methoxy-phenyl] ester Formula: C18H13BrN2O6S2 MolecularWeight: 497.33962

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C=C2C(=O)NC(=S)NC2=O)Br)OS(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

COC1=C(C(=CC(=C1)C=C2C(=O)NC(=S)NC2=O)Br)OS(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C18H13BrN2O6S2/c1-26-14-9-10(7-12-16(22)20-18(28)21-17(12)23)8-13(19)15(14)27-29(24,25)11-5-3-2-4-6-11/h2-9H,1H3,(H2,20,21,22,23,28)