[1-(benzenesulfonyl)piperidin-3-yl]methanol

• ChemBase ID: 42846
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: S(=O)(=O)(N1CC(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1CCCN(C1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H17NO3S/c14-10-11-5-4-8-13(9-11)17(15,16)12-6-2-1-3-7-12/h1-3,6-7,11,14H,4-5,8-10H2
• InChIKey: CRZOHIYXGVKFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(benzenesulfonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(benzenesulfonyl)piperidin-3-yl]methanol
• Synonyms: [1-(Phenylsulphonyl)piperidin-3-yl]methanol; 3-(Hydroxymethyl)-1-(phenylsulphonyl)piperidine; [1-(Phenylsulfonyl)-3-piperidinyl]methanol

Database IDs

• CAS Number: 346691-49-4
• MDL Number: MFCD00784283
• PubChem SID: 162047609
• PubChem CID: 5194872

CALCULATED PROPERTIES

• Acid pKa: 15.429002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8468458
• LogD (pH = 7.4): 0.8468458
• Log P: 0.8468458
• Molar Refractivity: 66.4528 cm^3
• Polarizability: 26.55822 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53 °C; 51-53°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%