1-(2,4-difluorobenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 254626
• Molecular Formular: C10H13ClF2N2O2S
• Molecular Mass: 298.7372264
• Monoisotopic Mass: 298.03543279
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N1CCNCC1.Cl
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C10H12F2N2O2S.ClH/c11-8-1-2-10(9(12)7-8)17(15,16)14-5-3-13-4-6-14;/h1-2,7,13H,3-6H2;1H
• InChIKey: SJBPDMPQFAHVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorobenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2,4-difluorobenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(2,4-difluorophenyl)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD09971352
• PubChem SID: 164310536
• PubChem CID: 43810486

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: 23.28567 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%