(1-acetylpiperidin-4-yl)methanesulfonyl chloride

• ChemBase ID: 263813
• Molecular Formular: C8H14ClNO3S
• Molecular Mass: 239.71966
• Monoisotopic Mass: 239.03829199
• SMILES: S(=O)(=O)(CC1CCN(C(=O)C)CC1)Cl
• Canonical SMILES: CC(=O)N1CCC(CC1)CS(=O)(=O)Cl
• InChI: InChI=1S/C8H14ClNO3S/c1-7(11)10-4-2-8(3-5-10)6-14(9,12)13/h8H,2-6H2,1H3
• InChIKey: TVZIXXBSPCHQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14688475
• PubChem SID: 164319723
• PubChem CID: 56828598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32848755
• LogD (pH = 7.4): -0.32848683
• Log P: -0.32848683
• Molar Refractivity: 54.7673 cm^3
• Polarizability: 22.153698 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.056

Product Information

• Purity: 95%