3-nitro-4-(pyridin-2-ylmethylsulfanyl)benzoate

Systemtic Name: 3-nitro-4-(pyridin-2-ylmethylsulfanyl)benzoate Openeye Name: 3-nitro-4-(2-pyridylmethylsulfanyl)benzoate CAS Name: 3-nitro-4-(2-pyridinylmethylthio)benzoate IUPAC Name: 3-nitro-4-(pyridin-2-ylmethylsulfanyl)benzoate Traditional Name: 3-nitro-4-(2-pyridylmethylthio)benzoate Formula: C13H9N2O4S- MolecularWeight: 289.28656

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)CSC2=C(C=C(C=C2)C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=NC(=C1)CSC2=C(C=C(C=C2)C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H10N2O4S/c16-13(17)9-4-5-12(11(7-9)15(18)19)20-8-10-3-1-2-6-14-10/h1-7H,8H2,(H,16,17)/p-1