1-(benzenesulfinyl)piperidine

• ChemBase ID: 139599
• Molecular Formular: C11H15NOS
• Molecular Mass: 209.3079
• Monoisotopic Mass: 209.08743511
• SMILES: c1ccc(cc1)S(=O)N1CCCCC1
• Canonical SMILES: O=S(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C11H15NOS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8H,2,5-6,9-10H2
• InChIKey: LBRJCAJLGAXDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfinyl)piperidine
• IUPAC Traditional name: 1-(benzenesulfinyl)piperidine
• Synonyms: 1-Benzenesulfinylpiperidine; 1-(Phenylsulfinyl)piperidine; 1-苯亚硫酰基哌啶; 1-(苯基亚硫酰基)哌啶

Database IDs

• CAS Number: 4972-31-0
• MDL Number: MFCD05155800
• PubChem SID: 162233847; 24882159
• PubChem CID: 832420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6592126
• LogD (pH = 7.4): 1.6592126
• Log P: 1.6592126
• Molar Refractivity: 60.6749 cm^3
• Polarizability: 23.53694 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H15NOS

DETAILS

Sigma Aldrich - 630233

Packaging
5 g in glass bottle
Application
Reagent for:
• Selective glycosylation1
• Mannopyranolsylations2
• Design of enzyme stabilizers3Reagent for synthesis of:
• Glycan array for affinity studies with influenza hemagglutinins†
• Orthogonal protecting groups for preparation of highly branched oligosaccharides4
• Tetrasaccharide repeating units related to E. Coli 78 O-antigenic polysaccharides5