6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonyl chloride

• ChemBase ID: 256036
• Molecular Formular: C8H5BrClNO4S
• Molecular Mass: 326.5516
• Monoisotopic Mass: 324.88111833
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)CO2)cc1Br)Cl
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C8H5BrClNO4S/c9-4-1-5-6(15-3-8(12)11-5)2-7(4)16(10,13)14/h1-2H,3H2,(H,11,12)
• InChIKey: VZLLYSXSXMBKQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonyl chloride
• IUPAC Traditional name: 6-bromo-3-oxo-2,4-dihydro-1,4-benzoxazine-7-sulfonyl chloride
• Synonyms: 6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD10686727
• PubChem SID: 164311946
• PubChem CID: 42956278

CALCULATED PROPERTIES

• Acid pKa: 11.082194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4696685
• LogD (pH = 7.4): 1.4695839
• Log P: 1.4696696
• Molar Refractivity: 62.6421 cm^3
• Polarizability: 24.461178 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -0.039

Product Information

• Purity: 95%