4-(methanesulfonyloxy)-2,2,6,6-tetramethylpiperidin-1-ium-1-olate

• ChemBase ID: 150182
• Molecular Formular: C10H20NO4S
• Molecular Mass: 250.3351
• Monoisotopic Mass: 250.11130413
• SMILES: CC1(CC(CC([N+]1[O-])(C)C)OS(=O)(=O)C)C
• Canonical SMILES: CC1(C)CC(CC([N+]1[O-])(C)C)OS(=O)(=O)C
• InChI: InChI=1S/C10H21NO4S/c1-9(2)6-8(15-16(5,13)14)7-10(3,4)11(9)12/h8,11H,6-7H2,1-5H3
• InChIKey: FWQKPTXRJZOQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methanesulfonyloxy)-2,2,6,6-tetramethylpiperidin-1-ium-1-olate
• IUPAC Traditional name: 4-(methanesulfonyloxy)-2,2,6,6-tetramethylpiperidin-1-ium-1-olate
• Synonyms: 2,2,6,6-Tetramethyl-4-(methylsulfonyloxy)-1-piperidinooxy, free radical; 2,2,6,6-四甲基-4-(甲基磺氧基)-1-哌啶氧自由基

Database IDs

• CAS Number: 35203-66-8
• MDL Number: MFCD00192489
• PubChem SID: 162244343; 24865818
• PubChem CID: 71311450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.014002
• LogD (pH = 7.4): -4.0132103
• Log P: -4.0132
• Molar Refractivity: 71.342 cm^3
• Polarizability: 25.029575 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H20NO4S

DETAILS

Sigma Aldrich - 412686

Packaging
1 g in glass bottle