4-(4-carboxylatophenyl)sulfanylbenzoate; trimethyl(phenyl)azanium

Systemtic Name: 4-(4-carboxylatophenyl)sulfanylbenzoate; trimethyl(phenyl)azanium Openeye Name: 4-(4-carboxylatophenyl)sulfanylbenzoate; trimethyl(phenyl)ammonium CAS Name: 4-[(4-carboxylatophenyl)thio]benzoate; trimethyl(phenyl)ammonium IUPAC Name: 4-(4-carboxylatophenyl)sulfanylbenzoate; trimethyl(phenyl)azanium Traditional Name: 4-[(4-carboxylatophenyl)thio]benzoate; trimethyl(phenyl)ammonium Formula: C46H44N2O8S2-2 MolecularWeight: 816.98016

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)C1=CC=CC=C1.C[N+](C)(C)C1=CC=CC=C1.C1=CC(=CC=C1C(=O)[O-])SC2=CC=C(C=C2)C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])SC2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

C[N+](C)(C)C1=CC=CC=C1.C[N+](C)(C)C1=CC=CC=C1.C1=CC(=CC=C1C(=O)[O-])SC2=CC=C(C=C2)C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])SC2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/2C14H10O4S.2C9H14N/c2*15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;2*1-10(2,3)9-7-5-4-6-8-9/h2*1-8H,(H,15,16)(H,17,18);2*4-8H,1-3H3/q;;2*+1/p-4