5-bromo-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 237495
• Molecular Formular: C7H4BrNO3S
• Molecular Mass: 262.08056
• Monoisotopic Mass: 260.90952599
• SMILES: S1(=O)(=O)NC(=O)c2c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)NS2(=O)=O
• InChI: InChI=1S/C7H4BrNO3S/c8-4-1-2-6-5(3-4)7(10)9-13(6,11)12/h1-3H,(H,9,10)
• InChIKey: CAQZLJNJEVYRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 5-bromo-2H-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 5-bromo-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione

Database IDs

• MDL Number: MFCD00469784
• PubChem SID: 164293405
• PubChem CID: 3135649

CALCULATED PROPERTIES

• Acid pKa: 2.8373346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28188106
• LogD (pH = 7.4): 0.27471402
• Log P: 1.2175661
• Molar Refractivity: 50.0171 cm^3
• Polarizability: 19.703735 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 1.835

Product Information

• Purity: 95%