2-(4-methanesulfonylpiperazin-1-yl)ethan-1-ol

• ChemBase ID: 51827
• Molecular Formular: C7H16N2O3S
• Molecular Mass: 208.27854
• Monoisotopic Mass: 208.08816338
• SMILES: S(=O)(=O)(N1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C7H16N2O3S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h10H,2-7H2,1H3
• InChIKey: MJHXGCHBEBSXQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylpiperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-methanesulfonylpiperazin-1-yl)ethanol
• Synonyms: 2-(4-Methanesulfonylpiperazin-1-yl)ethan-1-ol

Database IDs

• CAS Number: 72388-13-7
• MDL Number: MFCD01212002
• PubChem SID: 162056590
• PubChem CID: 2762426

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.9548827
• Log P: -1.9308798
• Molar Refractivity: 50.2027 cm^3
• Polarizability: 20.432806 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.593096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.671827

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%