[3-(hydroxymethyl)-8-methyl-4-oxidanylidene-2H-thiochromen-3-yl]methyl 4-tert-butylbenzenesulfonate

Systemtic Name: [3-(hydroxymethyl)-8-methyl-4-oxidanylidene-2H-thiochromen-3-yl]methyl 4-tert-butylbenzenesulfonate Openeye Name: [3-(hydroxymethyl)-8-methyl-4-oxo-thiochroman-3-yl]methyl 4-tert-butylbenzenesulfonate CAS Name: 4-tert-butylbenzenesulfonic acid [3-(hydroxymethyl)-8-methyl-4-oxo-2H-1-benzothiopyran-3-yl]methyl ester IUPAC Name: [3-(hydroxymethyl)-8-methyl-4-oxo-2H-thiochromen-3-yl]methyl 4-tert-butylbenzenesulfonate Traditional Name: 4-tert-butylbenzenesulfonic acid (4-keto-8-methyl-3-methylol-thiochroman-3-yl)methyl ester Formula: C22H26O5S2 MolecularWeight: 434.56884

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC2=C1SCC(C2=O)(CO)COS(=O)(=O)C3=CC=C(C=C3)C(C)(C)C

Isomeric SMILES

CC1=CC=CC2=C1SCC(C2=O)(CO)COS(=O)(=O)C3=CC=C(C=C3)C(C)(C)C

InChI

InChI=1S/C22H26O5S2/c1-15-6-5-7-18-19(15)28-14-22(12-23,20(18)24)13-27-29(25,26)17-10-8-16(9-11-17)21(2,3)4/h5-11,23H,12-14H2,1-4H3