1-methylpiperidine-4-sulfonyl chloride

• ChemBase ID: 814293
• Molecular Formular: C6H12ClNO2S
• Molecular Mass: 197.68298
• Monoisotopic Mass: 197.02772731
• SMILES: C1(CCN(CC1)C)S(=O)(=O)Cl
• Canonical SMILES: CN1CCC(CC1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H12ClNO2S/c1-8-4-2-6(3-5-8)11(7,9)10/h6H,2-5H2,1H3
• InChIKey: OLXPOSVTLLMZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidine-4-sulfonyl chloride
• IUPAC Traditional name: 1-methylpiperidine-4-sulfonyl chloride
• Synonyms: 1-methylpiperidine-4-sulfonyl chloride

Database IDs

• CAS Number: 1061648-19-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4325454
• LogD (pH = 7.4): 0.12165366
• Log P: 0.13620731
• Molar Refractivity: 45.8019 cm^3
• Polarizability: 18.726934 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%