3-nitro-5-(phenylmethylsulfanyl)benzoic acid

Systemtic Name: 3-nitro-5-(phenylmethylsulfanyl)benzoic acid Openeye Name: 3-benzylsulfanyl-5-nitro-benzoic acid CAS Name: 3-nitro-5-(phenylmethylthio)benzoic acid IUPAC Name: 3-benzylsulfanyl-5-nitrobenzoic acid Traditional Name: 3-(benzylthio)-5-nitro-benzoic acid Formula: C14H11NO4S MolecularWeight: 289.30644

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H11NO4S/c16-14(17)11-6-12(15(18)19)8-13(7-11)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)