5-bromo-2-methanesulfonyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 71193
• Molecular Formular: C4H6BrNO3S
• Molecular Mass: 228.06434
• Monoisotopic Mass: 226.92517606
• SMILES: O1C(=NCC1Br)S(=O)(=O)C
• Canonical SMILES: BrC1CN=C(O1)S(=O)(=O)C
• InChI: InChI=1S/C4H6BrNO3S/c1-10(7,8)4-6-2-3(5)9-4/h3H,2H2,1H3
• InChIKey: MDZLDYSVKNDRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methanesulfonyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 5-bromo-2-methanesulfonyl-4,5-dihydro-1,3-oxazole
• Synonyms: 5-Bromo-2-(methylsulfonyl)-4,5-dihydrooxazole

Database IDs

• PubChem SID: 162103806
• PubChem CID: 71299914

CALCULATED PROPERTIES

• Acid pKa: 18.314232
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.271929
• LogD (pH = 7.4): 0.271929
• Log P: 0.271929
• Molar Refractivity: 39.2146 cm^3
• Polarizability: 16.15236 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false