2-(2-carboxylatophenyl)sulfanylbenzoate; tributyl(methyl)azanium

Systemtic Name: 2-(2-carboxylatophenyl)sulfanylbenzoate; tributyl(methyl)azanium Openeye Name: 2-(2-carboxylatophenyl)sulfanylbenzoate; tributyl(methyl)ammonium CAS Name: 2-[(2-carboxylatophenyl)thio]benzoate; tributyl(methyl)ammonium IUPAC Name: 2-(2-carboxylatophenyl)sulfanylbenzoate; tributyl(methyl)azanium Traditional Name: 2-[(2-carboxylatophenyl)thio]benzoate; tributyl(methyl)ammonium Formula: C54H76N2O8S2-2 MolecularWeight: 945.31984

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.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

CCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.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.2C13H30N/c2*15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18;2*1-5-8-11-14(4,12-9-6-2)13-10-7-3/h2*1-8H,(H,15,16)(H,17,18);2*5-13H2,1-4H3/q;;2*+1/p-4