4-(1,3-benzoxazol-2-ylsulfanyl)-3,5-dinitro-benzoic acid

Systemtic Name: 4-(1,3-benzoxazol-2-ylsulfanyl)-3,5-dinitro-benzoic acid Openeye Name: 4-(1,3-benzoxazol-2-ylsulfanyl)-3,5-dinitro-benzoic acid CAS Name: 4-(1,3-benzoxazol-2-ylthio)-3,5-dinitrobenzoic acid IUPAC Name: 4-(1,3-benzoxazol-2-ylsulfanyl)-3,5-dinitrobenzoic acid Traditional Name: 4-(1,3-benzoxazol-2-ylthio)-3,5-dinitro-benzoic acid Formula: C14H7N3O7S MolecularWeight: 361.28628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(O2)SC3=C(C=C(C=C3[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(O2)SC3=C(C=C(C=C3[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

InChI

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