2-bromo-2-methanesulfonyl-1-phenylethan-1-one

• ChemBase ID: 243253
• Molecular Formular: C9H9BrO3S
• Molecular Mass: 277.13496
• Monoisotopic Mass: 275.94557715
• SMILES: S(=O)(=O)(C(C(=O)c1ccccc1)Br)C
• Canonical SMILES: BrC(S(=O)(=O)C)C(=O)c1ccccc1
• InChI: InChI=1S/C9H9BrO3S/c1-14(12,13)9(10)8(11)7-5-3-2-4-6-7/h2-6,9H,1H3
• InChIKey: GSGZAPSZMTVFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-methanesulfonyl-1-phenylethan-1-one
• IUPAC Traditional name: 2-bromo-2-methanesulfonyl-1-phenylethanone
• Synonyms: 2-bromo-2-methanesulfonyl-1-phenylethan-1-one

Database IDs

• MDL Number: MFCD00230644
• PubChem SID: 164299163
• PubChem CID: 13296763

CALCULATED PROPERTIES

• Acid pKa: 8.641058
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6388521
• LogD (pH = 7.4): 1.6149411
• Log P: 1.6391656
• Molar Refractivity: 57.4186 cm^3
• Polarizability: 22.93901 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%