[(2R,3S,4R)-2,4-dimethyl-3-oxidanyl-heptyl] 4-methylbenzenesulfonate

Systemtic Name: [(2R,3S,4R)-2,4-dimethyl-3-oxidanyl-heptyl] 4-methylbenzenesulfonate Openeye Name: [(2R,3S,4R)-3-hydroxy-2,4-dimethyl-heptyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2R,3S,4R)-3-hydroxy-2,4-dimethylheptyl] ester IUPAC Name: [(2R,3S,4R)-3-hydroxy-2,4-dimethylheptyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2R,3S,4R)-3-hydroxy-2,4-dimethyl-heptyl] ester Formula: C16H26O4S MolecularWeight: 314.44024

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C)C(C(C)COS(=O)(=O)C1=CC=C(C=C1)C)O

Isomeric SMILES

CCC[C@@H](C)[C@@H]([C@H](C)COS(=O)(=O)C1=CC=C(C=C1)C)O

InChI

InChI=1S/C16H26O4S/c1-5-6-13(3)16(17)14(4)11-20-21(18,19)15-9-7-12(2)8-10-15/h7-10,13-14,16-17H,5-6,11H2,1-4H3/t13-,14-,16+/m1/s1