2-acetyloxy-5-(3-nitrooxy-2-sulfanyl-propyl)benzoic acid

Systemtic Name: 2-acetyloxy-5-(3-nitrooxy-2-sulfanyl-propyl)benzoic acid Openeye Name: 2-acetoxy-5-(3-nitrooxy-2-sulfanyl-propyl)benzoic acid CAS Name: 2-acetyloxy-5-(2-mercapto-3-nitrooxypropyl)benzoic acid IUPAC Name: 2-acetyloxy-5-(3-nitrooxy-2-sulfanylpropyl)benzoic acid Traditional Name: 2-acetoxy-5-(2-mercapto-3-nitrooxy-propyl)benzoic acid Formula: C12H13NO7S MolecularWeight: 315.29912

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=C(C=C(C=C1)CC(CO[N+](=O)[O-])S)C(=O)O

Isomeric SMILES

CC(=O)OC1=C(C=C(C=C1)CC(CO[N+](=O)[O-])S)C(=O)O

InChI

InChI=1S/C12H13NO7S/c1-7(14)20-11-3-2-8(5-10(11)12(15)16)4-9(21)6-19-13(17)18/h2-3,5,9,21H,4,6H2,1H3,(H,15,16)