1-methanesulfonyl-2,5-dihydro-1H-pyrrole

• ChemBase ID: 292159
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: O=S(=O)(N1CC=CC1)C
• Canonical SMILES: CS(=O)(=O)N1CC=CC1
• InChI: InChI=1S/C5H9NO2S/c1-9(7,8)6-4-2-3-5-6/h2-3H,4-5H2,1H3
• InChIKey: MYAFMESORGRBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 1-methanesulfonyl-2,5-dihydropyrrole
• Synonyms: 1-(Methylsulfonyl)-2,5-dihydro-1H-pyrrole

Database IDs

• CAS Number: 246540-50-1
• PubChem SID: 180677690
• PubChem CID: 15408784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.73220664
• LogD (pH = 7.4): -0.73220664
• Log P: -0.73220664
• Molar Refractivity: 36.2099 cm^3
• Polarizability: 14.32947 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%