2-[1-(3,4-dimethoxyphenyl)-2-nitro-ethyl]sulfanylbenzoic acid

Systemtic Name: 2-[1-(3,4-dimethoxyphenyl)-2-nitro-ethyl]sulfanylbenzoic acid Openeye Name: 2-[1-(3,4-dimethoxyphenyl)-2-nitro-ethyl]sulfanylbenzoic acid CAS Name: 2-[[1-(3,4-dimethoxyphenyl)-2-nitroethyl]thio]benzoic acid IUPAC Name: 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid Traditional Name: 2-[[1-(3,4-dimethoxyphenyl)-2-nitro-ethyl]thio]benzoic acid Formula: C17H17NO6S MolecularWeight: 363.38498

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(C[N+](=O)[O-])SC2=CC=CC=C2C(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C(C[N+](=O)[O-])SC2=CC=CC=C2C(=O)O)OC

InChI

InChI=1S/C17H17NO6S/c1-23-13-8-7-11(9-14(13)24-2)16(10-18(21)22)25-15-6-4-3-5-12(15)17(19)20/h3-9,16H,10H2,1-2H3,(H,19,20)