1-methanesulfonylpiperidine-4-carbaldehyde

• ChemBase ID: 89102
• Molecular Formular: C7H13NO3S
• Molecular Mass: 191.24802
• Monoisotopic Mass: 191.06161428
• SMILES: N1(S(=O)(=O)C)CCC(CC1)C=O
• Canonical SMILES: O=CC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C7H13NO3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h6-7H,2-5H2,1H3
• InChIKey: HRPDHOOLRWLRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidine-4-carbaldehyde
• IUPAC Traditional name: 1-methanesulfonylpiperidine-4-carbaldehyde
• Synonyms: 4-Formyl-1-(methylsulphonyl)piperidine; 1-(Methylsulphonyl)piperidine-4-carboxaldehyde

Database IDs

• CAS Number: 241134-35-0
• PubChem SID: 162075987
• PubChem CID: 10954372

CALCULATED PROPERTIES

• Acid pKa: 14.447644
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.173403
• LogD (pH = 7.4): -1.173403
• Log P: -1.173403
• Molar Refractivity: 45.3168 cm^3
• Polarizability: 18.367693 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon