1-acetylpiperidine-4-sulfonyl chloride

• ChemBase ID: 263814
• Molecular Formular: C7H12ClNO3S
• Molecular Mass: 225.69308
• Monoisotopic Mass: 225.02264193
• SMILES: S(=O)(=O)(C1CCN(C(=O)C)CC1)Cl
• Canonical SMILES: CC(=O)N1CCC(CC1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H12ClNO3S/c1-6(10)9-4-2-7(3-5-9)13(8,11)12/h7H,2-5H2,1H3
• InChIKey: HACWCCZWXGOJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14688479
• PubChem SID: 164319724
• PubChem CID: 61545574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6368991
• LogD (pH = 7.4): -0.63689834
• Log P: -0.63689834
• Molar Refractivity: 50.0731 cm^3
• Polarizability: 20.33885 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): -2.675

Product Information

• Purity: 95%