1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 178482
• Molecular Formular: C16H25NO4S
• Molecular Mass: 327.439
• Monoisotopic Mass: 327.15042929
• SMILES: C1C(N(C(CC1OS(=O)(=O)c1ccc(cc1)C)(C)C)O)(C)C
• Canonical SMILES: ON1C(C)(C)CC(CC1(C)C)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H25NO4S/c1-12-6-8-14(9-7-12)22(19,20)21-13-10-15(2,3)17(18)16(4,5)11-13/h6-9,13,18H,10-11H2,1-5H3
• InChIKey: SRNPCPMNECAZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl 4-methylbenzenesulfonate
• Synonyms: 2,2,6,6-Tetramethyl-4-[[(4-methylphenyl)sulfonyl]oxy]-1-piperidinyloxy; 4-Hydroxy-2,2,6,6-tetramethyl-piperidinooxy p-Toluenesulfonate; 2,2,6,6-Tetramethyl-4-(4'-toluenesulfonate)piperidinooxyl

Database IDs

• CAS Number: 42495-21-6
• PubChem SID: 164234392
• PubChem CID: 587713

CALCULATED PROPERTIES

• Acid pKa: 14.741499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7016222
• LogD (pH = 7.4): 2.701747
• Log P: 2.7017484
• Molar Refractivity: 86.239 cm^3
• Polarizability: 34.91892 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T305400

An intermediate in the preparation of Piperidine-1-oxyl derivatives.