1-(2-chloro-4-methanesulfonyl-5-methylphenyl)piperazine

• ChemBase ID: 22183
• Molecular Formular: C12H17ClN2O2S
• Molecular Mass: 288.79358
• Monoisotopic Mass: 288.06992647
• SMILES: c1(cc(c(cc1C)N1CCNCC1)Cl)S(=O)(=O)C
• Canonical SMILES: Clc1cc(c(cc1N1CCNCC1)C)S(=O)(=O)C
• InChI: InChI=1S/C12H17ClN2O2S/c1-9-7-11(15-5-3-14-4-6-15)10(13)8-12(9)18(2,16)17/h7-8,14H,3-6H2,1-2H3
• InChIKey: CXWYOIWVCHEFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-methanesulfonyl-5-methylphenyl)piperazine
• IUPAC Traditional name: 1-(2-chloro-4-methanesulfonyl-5-methylphenyl)piperazine
• Synonyms: 1-[2-Chloro-5-methyl-4-(methylsulphonyl)phenyl]piperazine; 1-[2-Chloro-5-methyl-4-(methylsulfonyl)phenyl]-piperazine

Database IDs

• MDL Number: MFCD09027745
• PubChem SID: 160985490
• PubChem CID: 26369979

CALCULATED PROPERTIES

• Acid pKa: 19.7511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3518729
• LogD (pH = 7.4): 0.29566744
• Log P: 1.5031359
• Molar Refractivity: 75.0916 cm^3
• Polarizability: 29.276361 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false