1-(4-methanesulfonylphenyl)piperazine

• ChemBase ID: 12285
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: N1(CCNCC1)c1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C11H16N2O2S/c1-16(14,15)11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3
• InChIKey: KNQFDOLIXOOIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonylphenyl)piperazine
• IUPAC Traditional name: 1-(4-methanesulfonylphenyl)piperazine
• Synonyms: 1-[4-(Methylsulphonyl)phenyl]piperazine; 1-[4-(Methylsulfonyl)phenyl]piperazine

Database IDs

• CAS Number: 187669-60-9
• MDL Number: MFCD03648601
• PubChem SID: 160975592
• PubChem CID: 735904

CALCULATED PROPERTIES

• Acid pKa: 19.757711
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.495861
• LogD (pH = 7.4): -0.8646931
• Log P: 0.38566986
• Molar Refractivity: 65.2456 cm^3
• Polarizability: 25.611988 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C
• Boiling Point: 136-138°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false