sodium 1-oxidanyl-3-oxidanylidene-3-(4-pentylphenyl)propane-1-sulfonate

Systemtic Name: sodium 1-oxidanyl-3-oxidanylidene-3-(4-pentylphenyl)propane-1-sulfonate Openeye Name: sodium 1-hydroxy-3-oxo-3-(4-pentylphenyl)propane-1-sulfonate CAS Name: sodium 1-hydroxy-3-oxo-3-(4-pentylphenyl)-1-propanesulfonate IUPAC Name: sodium 1-hydroxy-3-oxo-3-(4-pentylphenyl)propane-1-sulfonate Traditional Name: sodium 3-(4-amylphenyl)-1-hydroxy-3-keto-propane-1-sulfonate Formula: C14H19NaO5S MolecularWeight: 322.35243

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC=C(C=C1)C(=O)CC(O)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCCC1=CC=C(C=C1)C(=O)CC(O)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C14H20O5S.Na/c1-2-3-4-5-11-6-8-12(9-7-11)13(15)10-14(16)20(17,18)19;/h6-9,14,16H,2-5,10H2,1H3,(H,17,18,19);/q;+1/p-1