1-(2,5-difluorobenzenesulfonyl)piperazine

• ChemBase ID: 249770
• Molecular Formular: C10H12F2N2O2S
• Molecular Mass: 262.2762864
• Monoisotopic Mass: 262.05875507
• SMILES: S(=O)(=O)(c1cc(ccc1F)F)N1CCNCC1
• Canonical SMILES: Fc1ccc(cc1S(=O)(=O)N1CCNCC1)F
• InChI: InChI=1S/C10H12F2N2O2S/c11-8-1-2-9(12)10(7-8)17(15,16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
• InChIKey: HNNLKHHDDQOFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-difluorobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(2,5-difluorobenzenesulfonyl)piperazine
• Synonyms: 1-[(2,5-difluorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD07323193
• PubChem SID: 164305680
• PubChem CID: 4962667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8855394
• LogD (pH = 7.4): 0.5775139
• Log P: 0.7761042
• Molar Refractivity: 59.1975 cm^3
• Polarizability: 23.286833 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100°C
• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%