1-(benzenesulfonyl)-3-bromopropan-2-one

• ChemBase ID: 276414
• Molecular Formular: C9H9BrO3S
• Molecular Mass: 277.13496
• Monoisotopic Mass: 275.94557715
• SMILES: S(=O)(=O)(CC(=O)CBr)c1ccccc1
• Canonical SMILES: BrCC(=O)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H9BrO3S/c10-6-8(11)7-14(12,13)9-4-2-1-3-5-9/h1-5H,6-7H2
• InChIKey: JSMDGFFNIVDURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-3-bromopropan-2-one
• IUPAC Traditional name: 1-(benzenesulfonyl)-3-bromopropan-2-one
• Synonyms: 1-(benzenesulfonyl)-3-bromopropan-2-one

Database IDs

• MDL Number: MFCD13816144
• PubChem SID: 164332324
• PubChem CID: 12277553

CALCULATED PROPERTIES

• Acid pKa: 10.091681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8005588
• LogD (pH = 7.4): 1.7996887
• Log P: 1.8005699
• Molar Refractivity: 57.185 cm^3
• Polarizability: 22.913815 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%