1-(4-fluorobenzenesulfonyl)piperazine

• ChemBase ID: 16062
• Molecular Formular: C10H13FN2O2S
• Molecular Mass: 244.2858232
• Monoisotopic Mass: 244.06817689
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H13FN2O2S/c11-9-1-3-10(4-2-9)16(14,15)13-7-5-12-6-8-13/h1-4,12H,5-8H2
• InChIKey: KKDHOKJGLSITHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)piperazine
• Synonyms: 1-(4-Fluoro-benzenesulfonyl)-piperazine; 1-((4-fluorophenyl)sulfonyl)piperazine; 1-[(4-Fluorophenyl)sulfonyl]piperazine

Database IDs

• CAS Number: 27106-49-6
• MDL Number: MFCD00227560
• PubChem SID: 160979369
• PubChem CID: 2063342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0282423
• LogD (pH = 7.4): 0.43481153
• Log P: 0.6334023
• Molar Refractivity: 58.9811 cm^3
• Polarizability: 23.49646 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Partition Coefficient: 0.062
• Hydrophobicity(logP): 1.412

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%