1-bromo-3-(4-methylbenzenesulfonyl)propan-2-one

• ChemBase ID: 277055
• Molecular Formular: C10H11BrO3S
• Molecular Mass: 291.16154
• Monoisotopic Mass: 289.96122721
• SMILES: S(=O)(=O)(CC(=O)CBr)c1ccc(cc1)C
• Canonical SMILES: BrCC(=O)CS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H11BrO3S/c1-8-2-4-10(5-3-8)15(13,14)7-9(12)6-11/h2-5H,6-7H2,1H3
• InChIKey: RPOCRPNTKMHXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(4-methylbenzenesulfonyl)propan-2-one
• IUPAC Traditional name: 1-bromo-3-(4-methylbenzenesulfonyl)propan-2-one
• Synonyms: 1-bromo-3-[(4-methylbenzene)sulfonyl]propan-2-one

Database IDs

• MDL Number: MFCD19686304
• PubChem SID: 164332965
• PubChem CID: 54594470

CALCULATED PROPERTIES

• Acid pKa: 10.153031
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3139818
• LogD (pH = 7.4): 2.313226
• Log P: 2.3139913
• Molar Refractivity: 62.2262 cm^3
• Polarizability: 24.650795 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.105

Product Information

• Purity: 95%