[(2S,3S)-3-methyl-3-oxidanyl-5-phenylsulfanyl-hept-6-en-2-yl] 4-methylbenzenesulfonate

Systemtic Name: [(2S,3S)-3-methyl-3-oxidanyl-5-phenylsulfanyl-hept-6-en-2-yl] 4-methylbenzenesulfonate Openeye Name: [(1S,2S)-2-hydroxy-1,2-dimethyl-4-phenylsulfanyl-hex-5-enyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2S,3S)-3-hydroxy-3-methyl-5-(phenylthio)hept-6-en-2-yl] ester IUPAC Name: [(2S,3S)-3-hydroxy-3-methyl-5-phenylsulfanylhept-6-en-2-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S,2S)-2-hydroxy-1,2-dimethyl-4-(phenylthio)hex-5-enyl] ester Formula: C21H26O4S2 MolecularWeight: 406.55874

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(C)C(C)(CC(C=C)SC2=CC=CC=C2)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@@H](C)[C@](C)(CC(C=C)SC2=CC=CC=C2)O

InChI

InChI=1S/C21H26O4S2/c1-5-18(26-19-9-7-6-8-10-19)15-21(4,22)17(3)25-27(23,24)20-13-11-16(2)12-14-20/h5-14,17-18,22H,1,15H2,2-4H3/t17-,18?,21-/m0/s1