1-(2-methanesulfonylphenyl)piperidin-4-ol

• ChemBase ID: 22039
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: c1ccc(c(c1)S(=O)(=O)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C12H17NO3S/c1-17(15,16)12-5-3-2-4-11(12)13-8-6-10(14)7-9-13/h2-5,10,14H,6-9H2,1H3
• InChIKey: CPOTZOROIHZGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylphenyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-methanesulfonylphenyl)piperidin-4-ol
• Synonyms: 1-[2-(Methylsulphonyl)phenyl]piperidin-4-ol; 4-Hydroxy-2-[(methylsulphonyl)phenyl]piperidine; 1-[2-(Methylsulfonyl)phenyl]piperidin-4-ol

Database IDs

• MDL Number: MFCD08692439
• PubChem SID: 160985346
• PubChem CID: 26597754

CALCULATED PROPERTIES

• Acid pKa: 15.177847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2396558
• LogD (pH = 7.4): 0.23965777
• Log P: 0.2396578
• Molar Refractivity: 68.2145 cm^3
• Polarizability: 26.563807 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

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