1-(3-methanesulfonylcyclohexyl)piperazine

• ChemBase ID: 237020
• Molecular Formular: C11H22N2O2S
• Molecular Mass: 246.36958
• Monoisotopic Mass: 246.14019895
• SMILES: S(=O)(=O)(C1CC(N2CCNCC2)CCC1)C
• Canonical SMILES: CS(=O)(=O)C1CCCC(C1)N1CCNCC1
• InChI: InChI=1S/C11H22N2O2S/c1-16(14,15)11-4-2-3-10(9-11)13-7-5-12-6-8-13/h10-12H,2-9H2,1H3
• InChIKey: PHOJRAQCSDJSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonylcyclohexyl)piperazine
• IUPAC Traditional name: 1-(3-methanesulfonylcyclohexyl)piperazine
• Synonyms: 1-(3-methanesulfonylcyclohexyl)piperazine

Database IDs

• MDL Number: MFCD22196662
• PubChem SID: 164292930
• PubChem CID: 71755842

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5523992
• LogD (pH = 7.4): -2.1070213
• Log P: -0.48401713
• Molar Refractivity: 65.4893 cm^3
• Polarizability: 26.765467 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.118

Product Information

• Purity: 95%