1-(3-fluorobenzenesulfonyl)piperazine

• ChemBase ID: 31102
• Molecular Formular: C10H13FN2O2S
• Molecular Mass: 244.2858232
• Monoisotopic Mass: 244.06817689
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H13FN2O2S/c11-9-2-1-3-10(8-9)16(14,15)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
• InChIKey: FXEGQMAUJUTMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(3-fluorobenzenesulfonyl)piperazine
• Synonyms: 1-(3-Fluoro-benzenesulfonyl)-piperazine; 1-[(3-fluorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD05262940
• PubChem SID: 160994409
• PubChem CID: 2106912

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: 23.497196 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.412

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%