2-(pyrrolidin-1-yl)ethane-1-sulfonyl chloride

• ChemBase ID: 814301
• Molecular Formular: C6H12ClNO2S
• Molecular Mass: 197.68298
• Monoisotopic Mass: 197.02772731
• SMILES: C(CN1CCCC1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)CCN1CCCC1
• InChI: InChI=1S/C6H12ClNO2S/c7-11(9,10)6-5-8-3-1-2-4-8/h1-6H2
• InChIKey: HTYRRGFPVSIIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)ethanesulfonyl chloride
• Synonyms: 2-(pyrrolidin-1-yl)ethanesulfonyl chloride

Database IDs

• CAS Number: 1174395-84-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32953602
• LogD (pH = 7.4): 0.3595471
• Log P: 0.38165393
• Molar Refractivity: 45.7871 cm^3
• Polarizability: 18.726786 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%