2-(4-bromo-2-fluorophenyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 276090
• Molecular Formular: C9H9BrFNO2S
• Molecular Mass: 294.1406632
• Monoisotopic Mass: 292.95213975
• SMILES: S1(=O)(=O)N(c2c(cc(cc2)Br)F)CCC1
• Canonical SMILES: Brc1ccc(c(c1)F)N1CCCS1(=O)=O
• InChI: InChI=1S/C9H9BrFNO2S/c10-7-2-3-9(8(11)6-7)12-4-1-5-15(12,13)14/h2-3,6H,1,4-5H2
• InChIKey: ILQQPSXECFNXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-fluorophenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(4-bromo-2-fluorophenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(4-bromo-2-fluorophenyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD09933137
• PubChem SID: 164332000
• PubChem CID: 24694631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5221397
• LogD (pH = 7.4): 1.5221397
• Log P: 1.5221397
• Molar Refractivity: 58.4973 cm^3
• Polarizability: 23.179379 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.919

Product Information

• Purity: 95%