[3-(2-methylbut-3-yn-2-yloxy)-9-oxidanylidene-xanthen-1-yl] 4-methylbenzenesulfonate

Systemtic Name: [3-(2-methylbut-3-yn-2-yloxy)-9-oxidanylidene-xanthen-1-yl] 4-methylbenzenesulfonate Openeye Name: [3-(1,1-dimethylprop-2-ynoxy)-9-oxo-xanthen-1-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-(2-methylbut-3-yn-2-yloxy)-9-oxo-1-xanthenyl] ester IUPAC Name: [3-(2-methylbut-3-yn-2-yloxy)-9-oxoxanthen-1-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-(1,1-dimethylprop-2-ynoxy)-9-keto-xanthen-1-yl] ester Formula: C25H20O6S MolecularWeight: 448.4877

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C3C(=CC(=C2)OC(C)(C)C#C)OC4=CC=CC=C4C3=O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C3C(=CC(=C2)OC(C)(C)C#C)OC4=CC=CC=C4C3=O

InChI

InChI=1S/C25H20O6S/c1-5-25(3,4)30-17-14-21-23(24(26)19-8-6-7-9-20(19)29-21)22(15-17)31-32(27,28)18-12-10-16(2)11-13-18/h1,6-15H,2-4H3