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

• ChemBase ID: 44367
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: S(=O)(=O)(N1CCN(CC1)CCO)c1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H18N2O3S/c15-11-10-13-6-8-14(9-7-13)18(16,17)12-4-2-1-3-5-12/h1-5,15H,6-11H2
• InChIKey: WUPAFAQQVCZXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzenesulfonyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(benzenesulfonyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(Phenylsulfonyl)piperazino]-1-ethanol

Database IDs

• CAS Number: 16017-63-3
• MDL Number: MFCD01211968
• PubChem SID: 162049130
• PubChem CID: 668789

CALCULATED PROPERTIES

• Acid pKa: 15.593096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34322655
• LogD (pH = 7.4): 0.1708999
• Log P: 0.18364628
• Molar Refractivity: 70.3517 cm^3
• Polarizability: 28.087542 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%