2-(2-carboxyphenyl)sulfanylbenzoate; hexadecyl(trimethyl)azanium

Systemtic Name: 2-(2-carboxyphenyl)sulfanylbenzoate; hexadecyl(trimethyl)azanium Openeye Name: 2-(2-carboxyphenyl)sulfanylbenzoate; hexadecyl(trimethyl)ammonium CAS Name: 2-[(2-carboxyphenyl)thio]benzoate; hexadecyl(trimethyl)ammonium IUPAC Name: 2-(2-carboxyphenyl)sulfanylbenzoate; hexadecyl(trimethyl)azanium Traditional Name: 2-[(2-carboxyphenyl)thio]benzoate; cetyl(trimethyl)ammonium Formula: C47H60NO8S2- MolecularWeight: 831.1112

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

CCCCCCCCCCCCCCCC[N+](C)(C)C.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/C19H42N.2C14H10O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;2*15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18/h5-19H2,1-4H3;2*1-8H,(H,15,16)(H,17,18)/q+1;;/p-2