[1-(2-diethylaminoethylamino)-9-oxidanylidene-thioxanthen-4-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [1-(2-diethylaminoethylamino)-9-oxidanylidene-thioxanthen-4-yl]methyl 4-methylbenzenesulfonate Openeye Name: [1-(2-diethylaminoethylamino)-9-oxo-thioxanthen-4-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-(2-diethylaminoethylamino)-9-oxo-4-thioxanthenyl]methyl ester IUPAC Name: [1-(2-diethylaminoethylamino)-9-oxothioxanthen-4-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-(2-diethylaminoethylamino)-9-keto-thioxanthen-4-yl]methyl ester Formula: C27H30N2O4S2 MolecularWeight: 510.6681

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCNC1=C2C(=C(C=C1)COS(=O)(=O)C3=CC=C(C=C3)C)SC4=CC=CC=C4C2=O

Isomeric SMILES

CCN(CC)CCNC1=C2C(=C(C=C1)COS(=O)(=O)C3=CC=C(C=C3)C)SC4=CC=CC=C4C2=O

InChI

InChI=1S/C27H30N2O4S2/c1-4-29(5-2)17-16-28-23-15-12-20(18-33-35(31,32)21-13-10-19(3)11-14-21)27-25(23)26(30)22-8-6-7-9-24(22)34-27/h6-15,28H,4-5,16-18H2,1-3H3