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

Systemtic Name: [8-chloranyl-3-(hydroxymethyl)-4-oxidanylidene-2H-thiochromen-3-yl]methyl 4-tert-butylbenzenesulfonate Openeye Name: [8-chloro-3-(hydroxymethyl)-4-oxo-thiochroman-3-yl]methyl 4-tert-butylbenzenesulfonate CAS Name: 4-tert-butylbenzenesulfonic acid [8-chloro-3-(hydroxymethyl)-4-oxo-2H-1-benzothiopyran-3-yl]methyl ester IUPAC Name: [8-chloro-3-(hydroxymethyl)-4-oxo-2H-thiochromen-3-yl]methyl 4-tert-butylbenzenesulfonate Traditional Name: 4-tert-butylbenzenesulfonic acid (8-chloro-4-keto-3-methylol-thiochroman-3-yl)methyl ester Formula: C21H23ClO5S2 MolecularWeight: 454.98732

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)OCC2(CSC3=C(C2=O)C=CC=C3Cl)CO

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)OCC2(CSC3=C(C2=O)C=CC=C3Cl)CO

InChI

InChI=1S/C21H23ClO5S2/c1-20(2,3)14-7-9-15(10-8-14)29(25,26)27-12-21(11-23)13-28-18-16(19(21)24)5-4-6-17(18)22/h4-10,23H,11-13H2,1-3H3