2-(1,3-benzoxazol-2-ylsulfanyl)-3,5-dinitro-benzoic acid

Systemtic Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-3,5-dinitro-benzoic acid Openeye Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-3,5-dinitro-benzoic acid CAS Name: 2-(1,3-benzoxazol-2-ylthio)-3,5-dinitrobenzoic acid IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-3,5-dinitrobenzoic acid Traditional Name: 2-(1,3-benzoxazol-2-ylthio)-3,5-dinitro-benzoic acid Formula: C14H7N3O7S MolecularWeight: 361.28628

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(O2)SC3=C(C=C(C=C3C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(O2)SC3=C(C=C(C=C3C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H7N3O7S/c18-13(19)8-5-7(16(20)21)6-10(17(22)23)12(8)25-14-15-9-3-1-2-4-11(9)24-14/h1-6H,(H,18,19)