[8-(2-dimethylaminoethylamino)-5-(hydroxymethyl)-9-oxidanylidene-thioxanthen-2-yl] phenylmethanesulfonate

Systemtic Name: [8-(2-dimethylaminoethylamino)-5-(hydroxymethyl)-9-oxidanylidene-thioxanthen-2-yl] phenylmethanesulfonate Openeye Name: [8-(2-dimethylaminoethylamino)-5-(hydroxymethyl)-9-oxo-thioxanthen-2-yl] phenylmethanesulfonate CAS Name: phenylmethanesulfonic acid [8-(2-dimethylaminoethylamino)-5-(hydroxymethyl)-9-oxo-2-thioxanthenyl] ester IUPAC Name: [8-(2-dimethylaminoethylamino)-5-(hydroxymethyl)-9-oxothioxanthen-2-yl] phenylmethanesulfonate Traditional Name: phenylmethanesulfonic acid [8-(2-dimethylaminoethylamino)-9-keto-5-methylol-thioxanthen-2-yl] ester Formula: C25H26N2O5S2 MolecularWeight: 498.61434

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCNC1=C2C(=C(C=C1)CO)SC3=C(C2=O)C=C(C=C3)OS(=O)(=O)CC4=CC=CC=C4

Isomeric SMILES

CN(C)CCNC1=C2C(=C(C=C1)CO)SC3=C(C2=O)C=C(C=C3)OS(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C25H26N2O5S2/c1-27(2)13-12-26-21-10-8-18(15-28)25-23(21)24(29)20-14-19(9-11-22(20)33-25)32-34(30,31)16-17-6-4-3-5-7-17/h3-11,14,26,28H,12-13,15-16H2,1-2H3