2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanylhexanoic acid

Systemtic Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanylhexanoic acid Openeye Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanylhexanoic acid CAS Name: 2-[[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]thio]hexanoic acid IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylhexanoic acid Traditional Name: 2-[[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]thio]hexanoic acid Formula: C15H19NO6S MolecularWeight: 341.37946

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)SC(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2

Isomeric SMILES

CCCCC(C(=O)O)SC(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C15H19NO6S/c1-2-3-4-13(15(17)18)23-14(8-16(19)20)10-5-6-11-12(7-10)22-9-21-11/h5-7,13-14H,2-4,8-9H2,1H3,(H,17,18)