2-[1-(1,3-benzodioxol-5-yl)-2-nitro-propyl]sulfanylbenzoic acid

Systemtic Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-propyl]sulfanylbenzoic acid Openeye Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-propyl]sulfanylbenzoic acid CAS Name: 2-[[1-(1,3-benzodioxol-5-yl)-2-nitropropyl]thio]benzoic acid IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitropropyl]sulfanylbenzoic acid Traditional Name: 2-[[1-(1,3-benzodioxol-5-yl)-2-nitro-propyl]thio]benzoic acid Formula: C17H15NO6S MolecularWeight: 361.3691

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C1=CC2=C(C=C1)OCO2)SC3=CC=CC=C3C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C(C1=CC2=C(C=C1)OCO2)SC3=CC=CC=C3C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C17H15NO6S/c1-10(18(21)22)16(11-6-7-13-14(8-11)24-9-23-13)25-15-5-3-2-4-12(15)17(19)20/h2-8,10,16H,9H2,1H3,(H,19,20)