3-methylpiperidine-1-sulfonyl chloride

• ChemBase ID: 254555
• Molecular Formular: C6H12ClNO2S
• Molecular Mass: 197.68298
• Monoisotopic Mass: 197.02772731
• SMILES: S(=O)(=O)(N1CC(CCC1)C)Cl
• Canonical SMILES: CC1CCCN(C1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H12ClNO2S/c1-6-3-2-4-8(5-6)11(7,9)10/h6H,2-5H2,1H3
• InChIKey: IJDFNZUQWMCFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperidine-1-sulfonyl chloride
• IUPAC Traditional name: 3-methylpiperidine-1-sulfonyl chloride
• Synonyms: 3-methylpiperidine-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD08442451
• PubChem SID: 164310465
• PubChem CID: 16769272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0116594
• LogD (pH = 7.4): 1.0116594
• Log P: 1.0116594
• Molar Refractivity: 45.2849 cm^3
• Polarizability: 18.364132 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.479

Product Information

• Purity: 95%