1-(propane-2-sulfonyl)piperazine

• ChemBase ID: 118501
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: S(=O)(=O)(N1CCNCC1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C7H16N2O2S/c1-7(2)12(10,11)9-5-3-8-4-6-9/h7-8H,3-6H2,1-2H3
• InChIKey: LCXAFSYDJOFYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-2-sulfonyl)piperazine
• IUPAC Traditional name: 1-(propane-2-sulfonyl)piperazine
• Synonyms: 1-(isopropylsulfonyl)piperazine hydrochloride; 1-(isopropylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD16661023
• PubChem SID: 162099088
• PubChem CID: 22562851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2086937
• LogD (pH = 7.4): -0.74503446
• Log P: -0.5460643
• Molar Refractivity: 48.0307 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.598

Product Information

• Purity: 95+%
• Salt Data: HCl