(2,2-dideuterio-3,3-dimethyl-butyl) 4-methylbenzenesulfonate

Systemtic Name: (2,2-dideuterio-3,3-dimethyl-butyl) 4-methylbenzenesulfonate Openeye Name: (2,2-dideuterio-3,3-dimethyl-butyl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (2,2-dideuterio-3,3-dimethylbutyl) ester IUPAC Name: (2,2-dideuterio-3,3-dimethylbutyl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (2,2-dideuterio-3,3-dimethyl-butyl) ester Formula: C13H20O3S MolecularWeight: 258.373424

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

[2H]C([2H])(COS(=O)(=O)C1=CC=C(C=C1)C)C(C)(C)C

InChI

InChI=1S/C13H20O3S/c1-11-5-7-12(8-6-11)17(14,15)16-10-9-13(2,3)4/h5-8H,9-10H2,1-4H3/i9D2