4-[[3-chloranyl-7-nitro-5,6-bis(oxidanyl)-1-benzothiophen-2-yl]carbonylamino]benzoic acid

Systemtic Name: 4-[[3-chloranyl-7-nitro-5,6-bis(oxidanyl)-1-benzothiophen-2-yl]carbonylamino]benzoic acid Openeye Name: 4-[(3-chloro-5,6-dihydroxy-7-nitro-benzothiophene-2-carbonyl)amino]benzoic acid CAS Name: 4-[[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-oxomethyl]amino]benzoic acid IUPAC Name: 4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid Traditional Name: 4-[(3-chloro-5,6-dihydroxy-7-nitro-benzothiophene-2-carbonyl)amino]benzoic acid Formula: C16H9ClN2O7S MolecularWeight: 408.76986

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NC(=O)C2=C(C3=CC(=C(C(=C3S2)[N+](=O)[O-])O)O)Cl

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NC(=O)C2=C(C3=CC(=C(C(=C3S2)[N+](=O)[O-])O)O)Cl

InChI

InChI=1S/C16H9ClN2O7S/c17-10-8-5-9(20)12(21)11(19(25)26)13(8)27-14(10)15(22)18-7-3-1-6(2-4-7)16(23)24/h1-5,20-21H,(H,18,22)(H,23,24)