1-(propane-1-sulfonyl)piperazine

• ChemBase ID: 256819
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: S(=O)(=O)(N1CCNCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C7H16N2O2S/c1-2-7-12(10,11)9-5-3-8-4-6-9/h8H,2-7H2,1H3
• InChIKey: LDGHUIONHQHEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-1-sulfonyl)piperazine
• IUPAC Traditional name: 1-(propane-1-sulfonyl)piperazine
• Synonyms: 1-(propylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD03002358
• PubChem SID: 164312729
• PubChem CID: 832241

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2549496
• LogD (pH = 7.4): -0.79128164
• Log P: -0.5923062
• Molar Refractivity: 48.0121 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.651

Product Information

• Purity: 95%