(6-iodanyl-7-oxidanylidene-3-propan-2-yl-cyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate

Systemtic Name: (6-iodanyl-7-oxidanylidene-3-propan-2-yl-cyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate Openeye Name: (6-iodo-3-isopropyl-7-oxo-cyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (6-iodo-7-oxo-3-propan-2-yl-1-cyclohepta-1,3,5-trienyl) ester IUPAC Name: (6-iodo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (6-iodo-3-isopropyl-7-keto-cyclohepta-1,3,5-trien-1-yl) ester Formula: C17H17IO4S MolecularWeight: 444.28395

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=CC=C(C2=O)I)C(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=CC=C(C2=O)I)C(C)C

InChI

InChI=1S/C17H17IO4S/c1-11(2)13-6-9-15(18)17(19)16(10-13)22-23(20,21)14-7-4-12(3)5-8-14/h4-11H,1-3H3