1-(2-fluorobenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 231321
• Molecular Formular: C10H14ClFN2O2S
• Molecular Mass: 280.7467632
• Monoisotopic Mass: 280.0448546
• SMILES: S(=O)(=O)(c1c(F)cccc1)N1CCNCC1.Cl
• Canonical SMILES: Fc1ccccc1S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C10H13FN2O2S.ClH/c11-9-3-1-2-4-10(9)16(14,15)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H
• InChIKey: BRSGENCGMGXUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorobenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-fluorobenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(2-fluorophenyl)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD08445299
• PubChem SID: 164287231
• PubChem CID: 24250755

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0282414
• LogD (pH = 7.4): 0.43481192
• Log P: 0.6334023
• Molar Refractivity: 58.9811 cm^3
• Polarizability: 23.498285 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): 1.412

Product Information

• Purity: 95%
• Salt Data: HCl