2-(2-carboxylatophenyl)sulfanylbenzoate; trimethyl(phenyl)azanium

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

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)C1=CC=CC=C1.C[N+](C)(C)C1=CC=CC=C1.C1=CC=C(C(=C1)C(=O)[O-])SC2=CC=CC=C2C(=O)[O-].C1=CC=C(C(=C1)C(=O)[O-])SC2=CC=CC=C2C(=O)[O-]

Isomeric SMILES

C[N+](C)(C)C1=CC=CC=C1.C[N+](C)(C)C1=CC=CC=C1.C1=CC=C(C(=C1)C(=O)[O-])SC2=CC=CC=C2C(=O)[O-].C1=CC=C(C(=C1)C(=O)[O-])SC2=CC=CC=C2C(=O)[O-]

InChI

InChI=1S/2C14H10O4S.2C9H14N/c2*15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(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