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

Systemtic Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanylpropanoic acid Openeye Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanylpropanoic acid CAS Name: 2-[[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]thio]propanoic acid IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylpropanoic acid Traditional Name: 2-[[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]thio]propionic acid Formula: C12H13NO6S MolecularWeight: 299.29972

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H13NO6S/c1-7(12(14)15)20-11(5-13(16)17)8-2-3-9-10(4-8)19-6-18-9/h2-4,7,11H,5-6H2,1H3,(H,14,15)