1-(2-chloro-4-methanesulfonylphenyl)piperazine

• ChemBase ID: 12274
• Molecular Formular: C11H15ClN2O2S
• Molecular Mass: 274.767
• Monoisotopic Mass: 274.05427641
• SMILES: N1(CCNCC1)c1c(cc(cc1)S(=O)(=O)C)Cl
• Canonical SMILES: Clc1cc(ccc1N1CCNCC1)S(=O)(=O)C
• InChI: InChI=1S/C11H15ClN2O2S/c1-17(15,16)9-2-3-11(10(12)8-9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
• InChIKey: WATJCGPNOWITOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849035-72-9
• MDL Number: MFCD04037938
• PubChem SID: 160975581
• PubChem CID: 2761062

CALCULATED PROPERTIES

• Acid pKa: 19.742373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8637413
• LogD (pH = 7.4): -0.2153068
• Log P: 0.98971456
• Molar Refractivity: 70.0504 cm^3
• Polarizability: 27.520216 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false