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

• ChemBase ID: 44608
• Molecular Formular: C13H20N2O4S
• Molecular Mass: 300.3739
• Monoisotopic Mass: 300.11437813
• SMILES: S(=O)(=O)(N1CCN(CC1)CCO)c1ccc(cc1)OC
• Canonical SMILES: OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H20N2O4S/c1-19-12-2-4-13(5-3-12)20(17,18)15-8-6-14(7-9-15)10-11-16/h2-5,16H,6-11H2,1H3
• InChIKey: VEWVVGUOHKZQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethanol
• Synonyms: 2-{4-[(4-Methoxyphenyl)sulfonyl]piperazino}-1-ethanol

Database IDs

• CAS Number: 321531-40-2
• MDL Number: MFCD01211979
• PubChem SID: 162049371
• PubChem CID: 668796

CALCULATED PROPERTIES

• Acid pKa: 15.593096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49712694
• LogD (pH = 7.4): 0.013383303
• Log P: 0.025975019
• Molar Refractivity: 76.8149 cm^3
• Polarizability: 30.627184 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%