3,5-dimethylpiperidine-1-sulfonyl chloride

• ChemBase ID: 34485
• Molecular Formular: C7H14ClNO2S
• Molecular Mass: 211.70956
• Monoisotopic Mass: 211.04337737
• SMILES: C1C(CC(CN1S(=O)(=O)Cl)C)C
• Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H14ClNO2S/c1-6-3-7(2)5-9(4-6)12(8,10)11/h6-7H,3-5H2,1-2H3
• InChIKey: RPGSVLHMPDNRFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylpiperidine-1-sulfonyl chloride
• IUPAC Traditional name: 3,5-dimethylpiperidine-1-sulfonyl chloride
• Synonyms: 3,5-dimethyl-1-piperidinesulfonyl chloride; 3,5-Dimethylpiperidine-1-sulfonyl chloride

Database IDs

• CAS Number: 923249-49-4
• MDL Number: MFCD08445109
• PubChem SID: 160997792
• PubChem CID: 16228529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3766322
• LogD (pH = 7.4): 1.3766322
• Log P: 1.3766322
• Molar Refractivity: 49.7565 cm^3
• Polarizability: 20.184177 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 1.998

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%