4-(4-acetamidophenyl)-3-nitro-2-sulfanyl-benzoic acid; 1-(sulfinoamino)butane

Systemtic Name: 4-(4-acetamidophenyl)-3-nitro-2-sulfanyl-benzoic acid; 1-(sulfinoamino)butane Openeye Name: 4-(4-acetamidophenyl)-3-nitro-2-sulfanyl-benzoic acid; 1-(sulfinoamino)butane CAS Name: 4-(4-acetamidophenyl)-2-mercapto-3-nitrobenzoic acid; 1-(sulfinoamino)butane IUPAC Name: 4-(4-acetamidophenyl)-3-nitro-2-sulfanylbenzoic acid; 1-(sulfinoamino)butane Traditional Name: 4-(4-acetamidophenyl)-2-mercapto-3-nitro-benzoic acid; 1-(sulfinoamino)butane Formula: C19H23N3O7S2 MolecularWeight: 469.53182

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCNS(=O)O.CC(=O)NC1=CC=C(C=C1)C2=C(C(=C(C=C2)C(=O)O)S)[N+](=O)[O-]

Isomeric SMILES

CCCCNS(=O)O.CC(=O)NC1=CC=C(C=C1)C2=C(C(=C(C=C2)C(=O)O)S)[N+](=O)[O-]

InChI

InChI=1S/C15H12N2O5S.C4H11NO2S/c1-8(18)16-10-4-2-9(3-5-10)11-6-7-12(15(19)20)14(23)13(11)17(21)22;1-2-3-4-5-8(6)7/h2-7,23H,1H3,(H,16,18)(H,19,20);5H,2-4H2,1H3,(H,6,7)