[(3R)-1-(1,3-benzothiazol-2-yl)hexan-3-yl] 3,5-dinitrobenzoate

Systemtic Name: [(3R)-1-(1,3-benzothiazol-2-yl)hexan-3-yl] 3,5-dinitrobenzoate Openeye Name: [(1R)-1-[2-(1,3-benzothiazol-2-yl)ethyl]butyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(3R)-1-(1,3-benzothiazol-2-yl)hexan-3-yl] ester IUPAC Name: [(3R)-1-(1,3-benzothiazol-2-yl)hexan-3-yl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1R)-1-[2-(1,3-benzothiazol-2-yl)ethyl]butyl] ester Formula: C20H19N3O6S MolecularWeight: 429.44636

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CCC1=NC2=CC=CC=C2S1)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC[C@H](CCC1=NC2=CC=CC=C2S1)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O6S/c1-2-5-16(8-9-19-21-17-6-3-4-7-18(17)30-19)29-20(24)13-10-14(22(25)26)12-15(11-13)23(27)28/h3-4,6-7,10-12,16H,2,5,8-9H2,1H3/t16-/m1/s1