1-(3,4-difluorobenzenesulfonyl)piperazine

• ChemBase ID: 17513
• Molecular Formular: C10H12F2N2O2S
• Molecular Mass: 262.2762864
• Monoisotopic Mass: 262.05875507
• SMILES: c1(S(=O)(=O)N2CCNCC2)cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H12F2N2O2S/c11-9-2-1-8(7-10(9)12)17(15,16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
• InChIKey: XKGBMSVWWYWNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(3,4-difluorobenzenesulfonyl)piperazine
• Synonyms: 1-(3,4-Difluoro-benzenesulfonyl)-piperazine; 1-[(3,4-difluorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD06357889
• PubChem SID: 160980820
• PubChem CID: 2512700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8855404
• LogD (pH = 7.4): 0.57751346
• Log P: 0.7761042
• Molar Refractivity: 59.1975 cm^3
• Polarizability: 23.2826 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 114°C
• Hydrophobicity(logP): 1.485

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%