4-methylpiperidine-1-sulfonyl chloride

• ChemBase ID: 31775
• Molecular Formular: C6H12ClNO2S
• Molecular Mass: 197.68298
• Monoisotopic Mass: 197.02772731
• SMILES: S(=O)(=O)(N1CCC(CC1)C)Cl
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H12ClNO2S/c1-6-2-4-8(5-3-6)11(7,9)10/h6H,2-5H2,1H3
• InChIKey: IVVNPRFHZBOVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperidine-1-sulfonyl chloride
• IUPAC Traditional name: 4-methylpiperidine-1-sulfonyl chloride
• Synonyms: 4-Methyl-piperidine-1-sulfonyl chloride; 4-methylpiperidine-1-sulfonyl chloride; 4-methyl-1-piperidinesulfonyl chloride

Database IDs

• CAS Number: 41483-70-9
• MDL Number: MFCD08445024
• PubChem SID: 160995082
• PubChem CID: 16228446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9337057
• LogD (pH = 7.4): 0.9337057
• Log P: 0.9337057
• Molar Refractivity: 45.3619 cm^3
• Polarizability: 18.364128 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%