6-bromo-3-phenyl-4H-1λ6,2,4-benzothiadiazine-1,1-dione

• ChemBase ID: 262047
• Molecular Formular: C13H9BrN2O2S
• Molecular Mass: 337.19176
• Monoisotopic Mass: 335.95681054
• SMILES: S1(=O)(=O)N=C(Nc2c1ccc(c2)Br)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)NC(=NS2(=O)=O)c1ccccc1
• InChI: InChI=1S/C13H9BrN2O2S/c14-10-6-7-12-11(8-10)15-13(16-19(12,17)18)9-4-2-1-3-5-9/h1-8H,(H,15,16)
• InChIKey: QWPCCDGUSSQXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-phenyl-4H-1λ^6,2,4-benzothiadiazine-1,1-dione
• IUPAC Traditional name: 6-bromo-3-phenyl-4H-1λ^6,2,4-benzothiadiazine-1,1-dione
• Synonyms: 6-bromo-3-phenyl-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione

Database IDs

• MDL Number: MFCD12913061
• PubChem SID: 164317957
• PubChem CID: 45791963

CALCULATED PROPERTIES

• Acid pKa: 10.793742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.01928
• LogD (pH = 7.4): 3.0191898
• Log P: 3.019369
• Molar Refractivity: 78.3293 cm^3
• Polarizability: 29.841373 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.48

Product Information

• Purity: 95%