2-(2-carboxylatophenyl)sulfonylbenzoate; triethyl-(phenylmethyl)azanium

Systemtic Name: 2-(2-carboxylatophenyl)sulfonylbenzoate; triethyl-(phenylmethyl)azanium Openeye Name: benzyl(triethyl)ammonium; 2-(2-carboxylatophenyl)sulfonylbenzoate CAS Name: 2-(2-carboxylatophenyl)sulfonylbenzoate; triethyl-(phenylmethyl)ammonium IUPAC Name: benzyl(triethyl)azanium; 2-(2-carboxylatophenyl)sulfonylbenzoate Traditional Name: benzyl(triethyl)ammonium; 2-(2-carboxylatophenyl)sulfonylbenzoate Formula: C40H52N2O6S MolecularWeight: 688.91568

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+](CC)(CC)CC1=CC=CC=C1.CC[N+](CC)(CC)CC1=CC=CC=C1.C1=CC=C(C(=C1)C(=O)[O-])S(=O)(=O)C2=CC=CC=C2C(=O)[O-]

Isomeric SMILES

CC[N+](CC)(CC)CC1=CC=CC=C1.CC[N+](CC)(CC)CC1=CC=CC=C1.C1=CC=C(C(=C1)C(=O)[O-])S(=O)(=O)C2=CC=CC=C2C(=O)[O-]

InChI

InChI=1S/C14H10O6S.2C13H22N/c15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18;2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h1-8H,(H,15,16)(H,17,18);2*7-11H,4-6,12H2,1-3H3/q;2*+1/p-2