1-(4-methanesulfonylphenyl)-2-methylpropan-1-one

• ChemBase ID: 174001
• Molecular Formular: C11H14O3S
• Molecular Mass: 226.29206
• Monoisotopic Mass: 226.06636531
• SMILES: c1c(ccc(c1)C(=O)C(C)C)S(=O)(=O)C
• Canonical SMILES: CC(C(=O)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C11H14O3S/c1-8(2)11(12)9-4-6-10(7-5-9)15(3,13)14/h4-8H,1-3H3
• InChIKey: FDCUGWDQOGIBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonylphenyl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(4-methanesulfonylphenyl)-2-methylpropan-1-one
• Synonyms: p-Methylsulfonylisobutyrophenone; 2-Methyl-1-[4-(methylsulfonyl)phenyl]-1-propanone; 2-Methyl-1-[4-(methylsulfonyl)phenyl]-1-propanone

Database IDs

• CAS Number: 53207-59-3
• PubChem SID: 164229911
• PubChem CID: 11229875

CALCULATED PROPERTIES

• Acid pKa: 16.744242
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.614724
• LogD (pH = 7.4): 1.614724
• Log P: 1.614724
• Molar Refractivity: 59.6658 cm^3
• Polarizability: 23.731396 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: White Solid