1-[4-(ethanesulfonyl)phenyl]piperazine

• ChemBase ID: 21962
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: c1c(ccc(c1)N1CCNCC1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C12H18N2O2S/c1-2-17(15,16)12-5-3-11(4-6-12)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
• InChIKey: LZCQUSUWAGLAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)phenyl]piperazine
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)phenyl]piperazine
• Synonyms: 1-[4-(Ethylsulfonyl)phenyl]piperazine

Database IDs

• MDL Number: MFCD05858955
• PubChem SID: 160985269
• PubChem CID: 1519883

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.986703
• LogD (pH = 7.4): -0.3554291
• Log P: 0.894667
• Molar Refractivity: 69.9112 cm^3
• Polarizability: 27.450605 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false