4-(4-carboxyphenyl)sulfinylbenzoate; triethyl-(phenylmethyl)azanium

Systemtic Name: 4-(4-carboxyphenyl)sulfinylbenzoate; triethyl-(phenylmethyl)azanium Openeye Name: benzyl(triethyl)ammonium; 4-(4-carboxyphenyl)sulfinylbenzoate CAS Name: 4-(4-carboxyphenyl)sulfinylbenzoate; triethyl-(phenylmethyl)ammonium IUPAC Name: benzyl(triethyl)azanium; 4-(4-carboxyphenyl)sulfinylbenzoate Traditional Name: benzyl(triethyl)ammonium; 4-(4-carboxyphenyl)sulfinylbenzoate Formula: C27H31NO5S MolecularWeight: 481.60374

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+](CC)(CC)CC1=CC=CC=C1.C1=CC(=CC=C1C(=O)O)S(=O)C2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

CC[N+](CC)(CC)CC1=CC=CC=C1.C1=CC(=CC=C1C(=O)O)S(=O)C2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/C14H10O5S.C13H22N/c15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18;1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h1-8H,(H,15,16)(H,17,18);7-11H,4-6,12H2,1-3H3/q;+1/p-1