sodium 4-(3,5,5-trimethylhexanoyloxy)benzenesulfonate

Systemtic Name: sodium 4-(3,5,5-trimethylhexanoyloxy)benzenesulfonate Openeye Name: sodium 4-(3,5,5-trimethylhexanoyloxy)benzenesulfonate CAS Name: sodium 4-(3,5,5-trimethyl-1-oxohexoxy)benzenesulfonate IUPAC Name: sodium 4-(3,5,5-trimethylhexanoyloxy)benzenesulfonate Traditional Name: sodium 4-(3,5,5-trimethylhexanoyloxy)besylate Formula: C15H21NaO5S MolecularWeight: 336.37901

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)OC1=CC=C(C=C1)S(=O)(=O)[O-])CC(C)(C)C.[Na+]

Isomeric SMILES

CC(CC(=O)OC1=CC=C(C=C1)S(=O)(=O)[O-])CC(C)(C)C.[Na+]

InChI

InChI=1S/C15H22O5S.Na/c1-11(10-15(2,3)4)9-14(16)20-12-5-7-13(8-6-12)21(17,18)19;/h5-8,11H,9-10H2,1-4H3,(H,17,18,19);/q;+1/p-1