4-methylbenzenesulfonate; (5-pentadecyloxolan-2-yl)methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate

Systemtic Name: 4-methylbenzenesulfonate; (5-pentadecyloxolan-2-yl)methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate Openeye Name: 4-methylbenzenesulfonate; (5-pentadecyltetrahydrofuran-2-yl)methyl 6-thiazol-3-ium-3-ylhexanoate CAS Name: 4-methylbenzenesulfonate; 6-(3-thiazol-3-iumyl)hexanoic acid (5-pentadecyl-2-oxolanyl)methyl ester IUPAC Name: 4-methylbenzenesulfonate; (5-pentadecyloxolan-2-yl)methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate Traditional Name: 6-thiazol-3-ium-3-ylhexanoic acid (5-pentadecyltetrahydrofuran-2-yl)methyl ester tosylate Formula: C36H59NO6S2 MolecularWeight: 665.98676

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC1CCC(O1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC1CCC(O1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C29H52NO3S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27-20-21-28(33-27)25-32-29(31)19-16-14-17-22-30-23-24-34-26-30;1-6-2-4-7(5-3-6)11(8,9)10/h23-24,26-28H,2-22,25H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1