[(2S,3S)-3-azido-4-(1-benzothiophen-2-yl)-2-oxidanyl-butyl] 2,4,6-trimethylbenzenesulfonate

Systemtic Name: [(2S,3S)-3-azido-4-(1-benzothiophen-2-yl)-2-oxidanyl-butyl] 2,4,6-trimethylbenzenesulfonate Openeye Name: [(2S,3S)-3-azido-4-(benzothiophen-2-yl)-2-hydroxy-butyl] 2,4,6-trimethylbenzenesulfonate CAS Name: 2,4,6-trimethylbenzenesulfonic acid [(2S,3S)-3-azido-4-(1-benzothiophen-2-yl)-2-hydroxybutyl] ester IUPAC Name: [(2S,3S)-3-azido-4-(1-benzothiophen-2-yl)-2-hydroxybutyl] 2,4,6-trimethylbenzenesulfonate Traditional Name: 2,4,6-trimethylbenzenesulfonic acid [(2S,3S)-3-azido-4-(benzothiophen-2-yl)-2-hydroxy-butyl] ester Formula: C21H23N3O4S2 MolecularWeight: 445.55502

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)OCC(C(CC2=CC3=CC=CC=C3S2)N=[N+]=[N-])O)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)OC[C@H]([C@H](CC2=CC3=CC=CC=C3S2)N=[N+]=[N-])O)C

InChI

InChI=1S/C21H23N3O4S2/c1-13-8-14(2)21(15(3)9-13)30(26,27)28-12-19(25)18(23-24-22)11-17-10-16-6-4-5-7-20(16)29-17/h4-10,18-19,25H,11-12H2,1-3H3/t18-,19+/m0/s1