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

• ChemBase ID: 61443
• Molecular Formular: C12H17ClN2O2S
• Molecular Mass: 288.79358
• Monoisotopic Mass: 288.06992647
• SMILES: c1c(c(cc(c1Cl)N1CCNCC1)S(=O)(=O)C)C
• Canonical SMILES: Clc1cc(C)c(cc1N1CCNCC1)S(=O)(=O)C
• InChI: InChI=1S/C12H17ClN2O2S/c1-9-7-10(13)11(8-12(9)18(2,16)17)15-5-3-14-4-6-15/h7-8,14H,3-6H2,1-2H3
• InChIKey: IOKUKMHISOHDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849035-65-0
• MDL Number: MFCD04037928
• PubChem SID: 162027184
• PubChem CID: 2761059

CALCULATED PROPERTIES

• Acid pKa: 19.702044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3712057
• LogD (pH = 7.4): 0.26461414
• Log P: 1.5031359
• Molar Refractivity: 75.0916 cm^3
• Polarizability: 29.283373 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158°C

Safety Information

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