3-(3-carboxy-2-nitro-phenyl)sulfanyl-2,6-dinitro-5-phenylmethoxy-benzoic acid

Systemtic Name: 3-(3-carboxy-2-nitro-phenyl)sulfanyl-2,6-dinitro-5-phenylmethoxy-benzoic acid Openeye Name: 3-benzyloxy-5-(3-carboxy-2-nitro-phenyl)sulfanyl-2,6-dinitro-benzoic acid CAS Name: 3-[(3-carboxy-2-nitrophenyl)thio]-2,6-dinitro-5-phenylmethoxybenzoic acid IUPAC Name: 3-(3-carboxy-2-nitrophenyl)sulfanyl-2,6-dinitro-5-phenylmethoxybenzoic acid Traditional Name: 3-benzoxy-5-[(3-carboxy-2-nitro-phenyl)thio]-2,6-dinitro-benzoic acid Formula: C21H13N3O11S MolecularWeight: 515.40642

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC2=CC(=C(C(=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])SC3=CC=CC(=C3[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)COC2=CC(=C(C(=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])SC3=CC=CC(=C3[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C21H13N3O11S/c25-20(26)12-7-4-8-14(17(12)22(29)30)36-15-9-13(35-10-11-5-2-1-3-6-11)18(23(31)32)16(21(27)28)19(15)24(33)34/h1-9H,10H2,(H,25,26)(H,27,28)