3-(2-carboxy-5-sulfanyl-pentyl)-4-nitro-benzoic acid

Systemtic Name: 3-(2-carboxy-5-sulfanyl-pentyl)-4-nitro-benzoic acid Openeye Name: 3-(2-carboxy-5-sulfanyl-pentyl)-4-nitro-benzoic acid CAS Name: 3-(2-carboxy-5-mercaptopentyl)-4-nitrobenzoic acid IUPAC Name: 3-(2-carboxy-5-sulfanylpentyl)-4-nitrobenzoic acid Traditional Name: 3-(2-carboxy-5-mercapto-pentyl)-4-nitro-benzoic acid Formula: C13H15NO6S MolecularWeight: 313.3263

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)O)CC(CCCS)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=C(C=C1C(=O)O)CC(CCCS)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C13H15NO6S/c15-12(16)8(2-1-5-21)6-10-7-9(13(17)18)3-4-11(10)14(19)20/h3-4,7-8,21H,1-2,5-6H2,(H,15,16)(H,17,18)