(1,1,4,4-tetradeuterio-4-oxidanyl-butyl) 4-methylbenzenesulfonate

Systemtic Name: (1,1,4,4-tetradeuterio-4-oxidanyl-butyl) 4-methylbenzenesulfonate Openeye Name: (1,1,4,4-tetradeuterio-4-hydroxy-butyl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (1,1,4,4-tetradeuterio-4-hydroxybutyl) ester IUPAC Name: (1,1,4,4-tetradeuterio-4-hydroxybutyl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (1,1,4,4-tetradeuterio-4-hydroxy-butyl) ester Formula: C11H16O4S MolecularWeight: 248.331987

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCCO

Isomeric SMILES

[2H]C([2H])(CCC([2H])([2H])OS(=O)(=O)C1=CC=C(C=C1)C)O

InChI

InChI=1S/C11H16O4S/c1-10-4-6-11(7-5-10)16(13,14)15-9-3-2-8-12/h4-7,12H,2-3,8-9H2,1H3/i8D2,9D2