1-[4-(benzenesulfonyl)-2-fluorophenyl]piperazine

• ChemBase ID: 22539
• Molecular Formular: C16H17FN2O2S
• Molecular Mass: 320.3817832
• Monoisotopic Mass: 320.09947701
• SMILES: N1(CCNCC1)c1c(cc(cc1)S(=O)(=O)c1ccccc1)F
• Canonical SMILES: Fc1cc(ccc1N1CCNCC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H17FN2O2S/c17-15-12-14(22(20,21)13-4-2-1-3-5-13)6-7-16(15)19-10-8-18-9-11-19/h1-7,12,18H,8-11H2
• InChIKey: QDJNVLAMKGYDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzenesulfonyl)-2-fluorophenyl]piperazine
• IUPAC Traditional name: 1-[4-(benzenesulfonyl)-2-fluorophenyl]piperazine
• Synonyms: 1-[(2-Fluoro-4-phenylsulfonyl)phenyl]piperazine

Database IDs

• MDL Number: MFCD09800752
• PubChem SID: 160985846
• PubChem CID: 26598110

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19713704
• LogD (pH = 7.4): 1.4587442
• Log P: 2.6428978
• Molar Refractivity: 84.9906 cm^3
• Polarizability: 33.34993 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false