4-(4-carboxylatophenyl)sulfanylbenzoate; tributyl(methyl)azanium

Systemtic Name: 4-(4-carboxylatophenyl)sulfanylbenzoate; tributyl(methyl)azanium Openeye Name: 4-(4-carboxylatophenyl)sulfanylbenzoate; tributyl(methyl)ammonium CAS Name: 4-[(4-carboxylatophenyl)thio]benzoate; tributyl(methyl)ammonium IUPAC Name: 4-(4-carboxylatophenyl)sulfanylbenzoate; tributyl(methyl)azanium Traditional Name: 4-[(4-carboxylatophenyl)thio]benzoate; tributyl(methyl)ammonium Formula: C54H76N2O8S2-2 MolecularWeight: 945.31984

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

CCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.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.2C13H30N/c2*15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)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