2-[4-(4-methanesulfonylphenyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 92086
• Molecular Formular: C13H20N2O3S
• Molecular Mass: 284.3745
• Monoisotopic Mass: 284.11946351
• SMILES: N1(c2ccc(cc2)S(=O)(=O)C)CCN(CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H20N2O3S/c1-19(17,18)13-4-2-12(3-5-13)15-8-6-14(7-9-15)10-11-16/h2-5,16H,6-11H2,1H3
• InChIKey: HQJJGFBIJDCRKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methanesulfonylphenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-methanesulfonylphenyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-[4-(Methylsulphonyl)phenyl]piperazin-1-yl]ethanol; 1-(2-Hydroxyethyl)-4-[4-(methylsulphonyl)phenyl]piperazine

Database IDs

• MDL Number: MFCD03648600
• PubChem SID: 162078784
• PubChem CID: 4575709

CALCULATED PROPERTIES

• Acid pKa: 15.593067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5986484
• LogD (pH = 7.4): 0.058526553
• Log P: 0.078615785
• Molar Refractivity: 76.8326 cm^3
• Polarizability: 29.92627 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-138°C

Safety Information

• Storage Warning: Irritant