5-Nitro-2-((trifluoromethyl)thio)isoindoline-1,3-dione

• Catalog: OFC1835716512-2
• CAS: 1835716-51-2
• Category: Trifluoromethylthiolation Agents
• Synonyms: 2-(Trifluoromethylthio)-5-Nitroisoindoline-1,3-Dione
• Purity: 97%

• IUPAC Name: 5-nitro-2-(trifluoromethylsulfanyl)isoindole-1,3-dione
• InChI: InChI=1S/C9H3F3N2O4S/c10-9(11,12)19-13-7(15)5-2-1-4(14(17)18)3-6(5)8(13)16/h1-3H
• InChI Key: HQPQGTJOVYHXQD-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)N(C2=O)SC(F)(F)F

• Molecular Formula: C9H3F3N2O4S
• Molecular Weight: 292.19
• Storage: Keep in dark place, inert atmosphere, 2-8 °C

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 291.97656224 g/mol
• Monoisotopic Mass: 291.97656224 g/mol
• Topological Polar Surface Area: 109Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 436