3-methanesulfonylpyrrolidine

• ChemBase ID: 63255
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: C1(S(=O)(=O)C)CCNC1
• Canonical SMILES: CS(=O)(=O)C1CNCC1
• InChI: InChI=1S/C5H11NO2S/c1-9(7,8)5-2-3-6-4-5/h5-6H,2-4H2,1H3
• InChIKey: XCEGFNRUBBVHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylpyrrolidine
• IUPAC Traditional name: 3-methanesulfonylpyrrolidine
• Synonyms: 3-Methylsulfonylpyrrolidine; 3-(methylsulfonyl)pyrrolidine; 3-(Methylsulphonyl)pyrrolidine

Database IDs

• CAS Number: 433980-62-2
• MDL Number: MFCD01862542
• PubChem SID: 162028994
• PubChem CID: 3419356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5769296
• LogD (pH = 7.4): -3.438221
• Log P: -1.4127948
• Molar Refractivity: 35.4512 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.318

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%