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

• ChemBase ID: 44602
• Molecular Formular: C12H17FN2O3S
• Molecular Mass: 288.3383832
• Monoisotopic Mass: 288.09439163
• SMILES: S(=O)(=O)(N1CCN(CC1)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H17FN2O3S/c13-11-1-3-12(4-2-11)19(17,18)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10H2
• InChIKey: FFFQUZYKYWVTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 331845-78-4
• MDL Number: MFCD01211992
• PubChem SID: 162049365
• PubChem CID: 2380545

CALCULATED PROPERTIES

• Acid pKa: 15.593096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1800987
• LogD (pH = 7.4): 0.3144244
• Log P: 0.32634822
• Molar Refractivity: 70.5681 cm^3
• Polarizability: 27.820951 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%