1-(2,6-difluorobenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 233856
• Molecular Formular: C10H13ClF2N2O2S
• Molecular Mass: 298.7372264
• Monoisotopic Mass: 298.03543279
• SMILES: S(=O)(=O)(c1c(F)cccc1F)N1CCNCC1.Cl
• Canonical SMILES: Fc1cccc(c1S(=O)(=O)N1CCNCC1)F.Cl
• InChI: InChI=1S/C10H12F2N2O2S.ClH/c11-8-2-1-3-9(12)10(8)17(15,16)14-6-4-13-5-7-14;/h1-3,13H,4-7H2;1H
• InChIKey: ZWERRKCLGIVZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorobenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2,6-difluorobenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(2,6-difluorophenyl)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD08262485
• PubChem SID: 164289766
• PubChem CID: 42917366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8855384
• LogD (pH = 7.4): 0.57751423
• Log P: 0.7761042
• Molar Refractivity: 59.1975 cm^3
• Polarizability: 23.28748 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%
• Salt Data: HCl