5-bromo-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

• ChemBase ID: 284571
• Molecular Formular: C7H3BrClNO4S
• Molecular Mass: 312.52502
• Monoisotopic Mass: 310.86546826
• SMILES: S(=O)(=O)(c1cc2c([nH]c(=O)o2)cc1Br)Cl
• Canonical SMILES: Brc1cc2[nH]c(=O)oc2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H3BrClNO4S/c8-3-1-4-5(14-7(11)10-4)2-6(3)15(9,12)13/h1-2H,(H,10,11)
• InChIKey: NBAPQIHLJAZORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride
• Synonyms: 5-bromo-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD20502221
• PubChem SID: 180670102
• PubChem CID: 12611046

CALCULATED PROPERTIES

• Acid pKa: 9.157078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0465913
• LogD (pH = 7.4): 2.0395284
• Log P: 2.0466824
• Molar Refractivity: 58.0812 cm^3
• Polarizability: 22.67508 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.049

Product Information

• Purity: 95%