3-nitro-5-sulfamoyl-4-sulfanyl-benzoic acid; N-phenylethanamide

Systemtic Name: 3-nitro-5-sulfamoyl-4-sulfanyl-benzoic acid; N-phenylethanamide Openeye Name: 3-nitro-5-sulfamoyl-4-sulfanyl-benzoic acid; N-phenylacetamide CAS Name: 4-mercapto-3-nitro-5-sulfamoylbenzoic acid; N-phenylacetamide IUPAC Name: 3-nitro-5-sulfamoyl-4-sulfanylbenzoic acid; N-phenylacetamide Traditional Name: 4-mercapto-3-nitro-5-sulfamoyl-benzoic acid; N-phenylacetamide Formula: C15H15N3O7S2 MolecularWeight: 413.4255

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=CC=C1.C1=C(C=C(C(=C1[N+](=O)[O-])S)S(=O)(=O)N)C(=O)O

Isomeric SMILES

CC(=O)NC1=CC=CC=C1.C1=C(C=C(C(=C1[N+](=O)[O-])S)S(=O)(=O)N)C(=O)O

InChI

InChI=1S/C8H9NO.C7H6N2O6S2/c1-7(10)9-8-5-3-2-4-6-8;8-17(14,15)5-2-3(7(10)11)1-4(6(5)16)9(12)13/h2-6H,1H3,(H,9,10);1-2,16H,(H,10,11)(H2,8,14,15)