1-methanesulfonylpropan-2-one

• ChemBase ID: 8302
• Molecular Formular: C4H8O3S
• Molecular Mass: 136.16952
• Monoisotopic Mass: 136.01941512
• SMILES: S(=O)(=O)(CC(=O)C)C
• Canonical SMILES: CC(=O)CS(=O)(=O)C
• InChI: InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3
• InChIKey: NWEYGXQKFVGUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpropan-2-one
• IUPAC Traditional name: 1-methanesulfonylpropan-2-one
• Synonyms: 1-methanesulfonylpropan-2-one; 1-(Methylsulfonyl)-2-propanone; NSC 35395; Methanesulfonylacetone; Methylsulfonylacetone; Methanesulfonylacetone; 1-Methylsulfonyl-2-propanone; Methylsulfonylacetone; 甲磺酰乙酮

Database IDs

• CAS Number: 5000-46-4
• EC Number: 225-665-6
• MDL Number: MFCD00014745
• Beilstein Number: 1754113
• PubChem SID: 160971609; 24878779
• PubChem CID: 78695

CALCULATED PROPERTIES

• Acid pKa: 9.488521
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0368398
• LogD (pH = 7.4): -1.0403181
• Log P: -1.0367953
• Molar Refractivity: 29.9197 cm^3
• Polarizability: 12.45005 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-52°C; 48-52 °C(lit.); 49 - 51°C; 54°C
• Hydrophobicity(logP): -1.339

Safety Information

• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%; 98+%
• Linear Formula: CH3C(O)CH2SO2CH3

DETAILS

MP Biomedicals - 05216746

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 544639

Packaging
10 g in glass bottle
Application
Reactant for:
• Stereoselective preparation of chiral cyclic ketones1
• Preparation of poly-substituted pyridines2
• Multicomponent cyclocondensation with aldehydes and aminoazoles3
• Gold-catalyzed Friedlander cyclocondensation reaction4
• Radical homoallylation reactions5