3-methylpyrrolidine-1-sulfonyl chloride

• ChemBase ID: 247765
• Molecular Formular: C5H10ClNO2S
• Molecular Mass: 183.6564
• Monoisotopic Mass: 183.01207725
• SMILES: S(=O)(=O)(N1CC(CC1)C)Cl
• Canonical SMILES: CC1CCN(C1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H10ClNO2S/c1-5-2-3-7(4-5)10(6,8)9/h5H,2-4H2,1H3
• InChIKey: VHBMUTBWJORQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14600975
• PubChem SID: 164303675
• PubChem CID: 61225769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.56709075
• LogD (pH = 7.4): 0.56709075
• Log P: 0.56709075
• Molar Refractivity: 40.6839 cm^3
• Polarizability: 16.54859 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.92

Product Information

• Purity: 95%