1-(3-chloro-4-fluorobenzenesulfonyl)piperazine

• ChemBase ID: 246702
• Molecular Formular: C10H12ClFN2O2S
• Molecular Mass: 278.7308832
• Monoisotopic Mass: 278.02920453
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H12ClFN2O2S/c11-9-7-8(1-2-10(9)12)17(15,16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
• InChIKey: VVUIDUDDWNRWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(3-chloro-4-fluorobenzenesulfonyl)piperazine
• Synonyms: 1-[(3-chloro-4-fluorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD06655342
• PubChem SID: 164302612
• PubChem CID: 2560323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4241977
• LogD (pH = 7.4): 1.0388561
• Log P: 1.237447
• Molar Refractivity: 63.7859 cm^3
• Polarizability: 25.470257 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%