4-(4-carboxyphenyl)sulfinylbenzoate; hexadecyl(trimethyl)azanium

Systemtic Name: 4-(4-carboxyphenyl)sulfinylbenzoate; hexadecyl(trimethyl)azanium Openeye Name: 4-(4-carboxyphenyl)sulfinylbenzoate; hexadecyl(trimethyl)ammonium CAS Name: 4-(4-carboxyphenyl)sulfinylbenzoate; hexadecyl(trimethyl)ammonium IUPAC Name: 4-(4-carboxyphenyl)sulfinylbenzoate; hexadecyl(trimethyl)azanium Traditional Name: 4-(4-carboxyphenyl)sulfinylbenzoate; cetyl(trimethyl)ammonium Formula: C33H51NO5S MolecularWeight: 573.82674

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC(=CC=C1C(=O)O)S(=O)C2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC(=CC=C1C(=O)O)S(=O)C2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/C19H42N.C14H10O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h5-19H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1