1-(ethanesulfonyl)propan-2-one

• ChemBase ID: 274767
• Molecular Formular: C5H10O3S
• Molecular Mass: 150.1961
• Monoisotopic Mass: 150.03506518
• SMILES: S(=O)(=O)(CC(=O)C)CC
• Canonical SMILES: CCS(=O)(=O)CC(=O)C
• InChI: InChI=1S/C5H10O3S/c1-3-9(7,8)4-5(2)6/h3-4H2,1-2H3
• InChIKey: QZKCAVXRXZLZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)propan-2-one
• IUPAC Traditional name: 1-(ethanesulfonyl)propan-2-one
• Synonyms: 1-(ethanesulfonyl)propan-2-one

Database IDs

• MDL Number: MFCD00047811
• PubChem SID: 164330677
• PubChem CID: 522856

CALCULATED PROPERTIES

• Acid pKa: 9.560389
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.52783585
• LogD (pH = 7.4): -0.53078556
• Log P: -0.5277981
• Molar Refractivity: 34.5853 cm^3
• Polarizability: 14.266983 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.81

Product Information

• Purity: 95%