[(2S,3S)-3-azido-5,5-bis(2-methylpropylsulfanyl)-2-methylsulfonyloxy-pentyl] benzoate

Systemtic Name: [(2S,3S)-3-azido-5,5-bis(2-methylpropylsulfanyl)-2-methylsulfonyloxy-pentyl] benzoate Openeye Name: [(2S,3S)-3-azido-5,5-bis(isobutylsulfanyl)-2-methylsulfonyloxy-pentyl] benzoate CAS Name: benzoic acid [(2S,3S)-3-azido-5,5-bis(2-methylpropylthio)-2-methylsulfonyloxypentyl] ester IUPAC Name: [(2S,3S)-3-azido-5,5-bis(2-methylpropylsulfanyl)-2-methylsulfonyloxypentyl] benzoate Traditional Name: benzoic acid [(2S,3S)-3-azido-5,5-bis(isobutylthio)-2-methylsulfonyloxy-pentyl] ester Formula: C21H33N3O5S3 MolecularWeight: 503.69882

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CSC(CC(C(COC(=O)C1=CC=CC=C1)OS(=O)(=O)C)N=[N+]=[N-])SCC(C)C

Isomeric SMILES

CC(C)CSC(C[C@@H]([C@@H](COC(=O)C1=CC=CC=C1)OS(=O)(=O)C)N=[N+]=[N-])SCC(C)C

InChI

InChI=1S/C21H33N3O5S3/c1-15(2)13-30-20(31-14-16(3)4)11-18(23-24-22)19(29-32(5,26)27)12-28-21(25)17-9-7-6-8-10-17/h6-10,15-16,18-20H,11-14H2,1-5H3/t18-,19+/m0/s1