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

• ChemBase ID: 162984
• Molecular Formular: C11H13BrO3S
• Molecular Mass: 305.18812
• Monoisotopic Mass: 303.97687728
• SMILES: c1c(ccc(c1)C(=O)C(Br)(C)C)S(=O)(=O)C
• Canonical SMILES: O=C(C(Br)(C)C)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C11H13BrO3S/c1-11(2,12)10(13)8-4-6-9(7-5-8)16(3,14)15/h4-7H,1-3H3
• InChIKey: XYJYOXRPGNOGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-methanesulfonylphenyl)-2-methylpropan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-methanesulfonylphenyl)-2-methylpropan-1-one
• Synonyms: 2-Bromo-2-methyl-1-[4-(methylsulfonyl)phenyl]-1-propanone

Database IDs

• PubChem SID: 162257119
• PubChem CID: 15489748

CALCULATED PROPERTIES

• Acid pKa: 19.67021
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.095571
• LogD (pH = 7.4): 2.095571
• Log P: 2.095571
• Molar Refractivity: 67.4083 cm^3
• Polarizability: 26.514687 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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