4-methanesulfonylpiperazine-1-carbaldehyde

• ChemBase ID: 239995
• Molecular Formular: C6H12N2O3S
• Molecular Mass: 192.23608
• Monoisotopic Mass: 192.05686325
• SMILES: S(=O)(=O)(N1CCN(C=O)CC1)C
• Canonical SMILES: O=CN1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C6H12N2O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h6H,2-5H2,1H3
• InChIKey: KWZZJCDZLWFHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylpiperazine-1-carbaldehyde
• IUPAC Traditional name: 4-methanesulfonylpiperazine-1-carbaldehyde
• Synonyms: 4-methanesulfonylpiperazine-1-carbaldehyde

Database IDs

• MDL Number: MFCD09225431
• PubChem SID: 164295905
• PubChem CID: 17612069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0625827
• LogD (pH = 7.4): -2.0625823
• Log P: -2.0625823
• Molar Refractivity: 43.6911 cm^3
• Polarizability: 17.715 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.037

Product Information

• Purity: 95%