3-(piperidin-1-yl)propane-1-sulfonyl chloride

• ChemBase ID: 801606
• Molecular Formular: C8H16ClNO2S
• Molecular Mass: 225.73614
• Monoisotopic Mass: 225.05902744
• SMILES: C(CCN1CCCCC1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)CCCN1CCCCC1
• InChI: InChI=1S/C8H16ClNO2S/c9-13(11,12)8-4-7-10-5-2-1-3-6-10/h1-8H2
• InChIKey: FTXNAXDRQIMOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)propane-1-sulfonyl chloride
• IUPAC Traditional name: 3-(piperidin-1-yl)propane-1-sulfonyl chloride
• Synonyms: 3-(PIPERIDIN-1-YL)PROPANE-1-SULFONYL CHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1751319
• LogD (pH = 7.4): 0.8320185
• Log P: 0.88618237
• Molar Refractivity: 55.2535 cm^3
• Polarizability: 22.377052 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%