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

• ChemBase ID: 12264
• Molecular Formular: C11H15ClN2O2S
• Molecular Mass: 274.767
• Monoisotopic Mass: 274.05427641
• SMILES: N1(CCNCC1)c1c(cc(cc1)Cl)S(=O)(=O)C
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)C)N1CCNCC1
• InChI: InChI=1S/C11H15ClN2O2S/c1-17(15,16)11-8-9(12)2-3-10(11)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
• InChIKey: RJEDJYJNERXVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849035-68-3
• MDL Number: MFCD04037931
• PubChem SID: 160975571
• PubChem CID: 2761066

CALCULATED PROPERTIES

• Acid pKa: 19.668337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8561095
• LogD (pH = 7.4): -0.20338005
• Log P: 0.98971456
• Molar Refractivity: 70.0504 cm^3
• Polarizability: 27.506762 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false