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

• ChemBase ID: 22152
• Molecular Formular: C12H16ClNO3S
• Molecular Mass: 289.77834
• Monoisotopic Mass: 289.05394206
• SMILES: c1c(cc(c(c1)N1CCC(CC1)O)Cl)S(=O)(=O)C
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C12H16ClNO3S/c1-18(16,17)10-2-3-12(11(13)8-10)14-6-4-9(15)5-7-14/h2-3,8-9,15H,4-7H2,1H3
• InChIKey: HFXOBKQIQRIRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-methanesulfonylphenyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-chloro-4-methanesulfonylphenyl)piperidin-4-ol
• Synonyms: 1-[2-Chloro-4-(methylsulphonyl)phenyl]piperidin-4-ol; 1-[2-Chloro-4-(methylsulfonyl)phenyl]-4-hydroxypiperidine

Database IDs

• MDL Number: MFCD09027728
• PubChem SID: 160985459
• PubChem CID: 26597520

CALCULATED PROPERTIES

• Acid pKa: 15.177848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84370196
• LogD (pH = 7.4): 0.8437025
• Log P: 0.8437025
• Molar Refractivity: 73.0193 cm^3
• Polarizability: 28.482481 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-128°C

Safety Information

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