(1-methylpiperidin-4-yl)methanesulfonyl chloride

• ChemBase ID: 814295
• Molecular Formular: C7H14ClNO2S
• Molecular Mass: 211.70956
• Monoisotopic Mass: 211.04337737
• SMILES: C(S(=O)(=O)Cl)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H14ClNO2S/c1-9-4-2-7(3-5-9)6-12(8,10)11/h7H,2-6H2,1H3
• InChIKey: AFYXFKSGSRVPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methylpiperidin-4-yl)methanesulfonyl chloride
• IUPAC Traditional name: (1-methylpiperidin-4-yl)methanesulfonyl chloride
• Synonyms: (1-methylpiperidin-4-yl)methanesulfonyl chloride

Database IDs

• CAS Number: 1196156-73-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.31482065
• LogD (pH = 7.4): 0.4193747
• Log P: 0.44461882
• Molar Refractivity: 50.4961 cm^3
• Polarizability: 20.550331 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%