5-bromo-7-chloro-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

• ChemBase ID: 243598
• Molecular Formular: C7H2BrCl2NO4S
• Molecular Mass: 346.97008
• Monoisotopic Mass: 344.82649591
• SMILES: S(=O)(=O)(c1c(c2c([nH]c(=O)o2)cc1Br)Cl)Cl
• Canonical SMILES: Brc1cc2[nH]c(=O)oc2c(c1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H2BrCl2NO4S/c8-2-1-3-5(15-7(12)11-3)4(9)6(2)16(10,13)14/h1H,(H,11,12)
• InChIKey: BSWJSKVRMYJKFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-chloro-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride
• Synonyms: 5-bromo-7-chloro-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD22741199
• PubChem SID: 164299508
• PubChem CID: 71757294

CALCULATED PROPERTIES

• Acid pKa: 9.104942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6506245
• LogD (pH = 7.4): 2.6426697
• Log P: 2.650727
• Molar Refractivity: 62.886 cm^3
• Polarizability: 24.732647 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.762

Product Information

• Purity: 95%