2-methanesulfonyl-1-phenylethan-1-one

• ChemBase ID: 34235
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: S(=O)(=O)(CC(=O)c1ccccc1)C
• Canonical SMILES: O=C(c1ccccc1)CS(=O)(=O)C
• InChI: InChI=1S/C9H10O3S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: CAUSPZIZBLGLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-phenylethan-1-one
• IUPAC Traditional name: 2-methanesulfonyl-1-phenylethanone
• Synonyms: 2-(Methylsulfonyl)-1-phenylethanone; 2-methanesulfonyl-1-phenylethan-1-one; α-METHYLSULFONYLACETOPHENONE

Database IDs

• CAS Number: 3708-04-1
• MDL Number: MFCD00025078
• PubChem SID: 160997542
• PubChem CID: 19457

CALCULATED PROPERTIES

• Acid pKa: 10.423403
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3878131
• LogD (pH = 7.4): 0.3874075
• Log P: 0.38781828
• Molar Refractivity: 50.1857 cm^3
• Polarizability: 20.097265 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.21

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05208079

MP Biomedicals Rare Chemical collection