2-(2-carboxylatophenyl)sulfinylbenzoate; hexadecyl(trimethyl)azanium

Systemtic Name: 2-(2-carboxylatophenyl)sulfinylbenzoate; hexadecyl(trimethyl)azanium Openeye Name: 2-(2-carboxylatophenyl)sulfinylbenzoate; hexadecyl(trimethyl)ammonium CAS Name: 2-(2-carboxylatophenyl)sulfinylbenzoate; hexadecyl(trimethyl)ammonium IUPAC Name: 2-(2-carboxylatophenyl)sulfinylbenzoate; hexadecyl(trimethyl)azanium Traditional Name: 2-(2-carboxylatophenyl)sulfinylbenzoate; cetyl(trimethyl)ammonium Formula: C52H92N2O5S MolecularWeight: 857.36228

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC=C(C(=C1)C(=O)[O-])S(=O)C2=CC=CC=C2C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC=C(C(=C1)C(=O)[O-])S(=O)C2=CC=CC=C2C(=O)[O-]

InChI

InChI=1S/2C19H42N.C14H10O5S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;15-13(16)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(12)14(17)18/h2*5-19H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q2*+1;/p-2