4-(4-carboxylatophenyl)sulfinylbenzoate; ethyl-hexadecyl-dimethyl-azanium

Systemtic Name: 4-(4-carboxylatophenyl)sulfinylbenzoate; ethyl-hexadecyl-dimethyl-azanium Openeye Name: 4-(4-carboxylatophenyl)sulfinylbenzoate; ethyl-hexadecyl-dimethyl-ammonium CAS Name: 4-(4-carboxylatophenyl)sulfinylbenzoate; ethyl-hexadecyl-dimethylammonium IUPAC Name: 4-(4-carboxylatophenyl)sulfinylbenzoate; ethyl-hexadecyl-dimethylazanium Traditional Name: 4-(4-carboxylatophenyl)sulfinylbenzoate; cetyl-ethyl-dimethyl-ammonium Formula: C54H96N2O5S MolecularWeight: 885.41544

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C20H44N.C14H10O5S/c2*1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h2*5-20H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q2*+1;/p-2