N-(Trifluoromethylthio)saccharin

• Catalog: OFC1647073468-1
• CAS: 1647073-46-8
• Category: Trifluoromethylthiolation Agents
• Synonyms: 2-[(Trifluoromethyl)Thio]-1,1-Dioxide-1,2-Benzisothiazol-3(2H)-One
• Purity: 98%
• MDL Number: MFCD28127153

• IUPAC Name: 1,1-dioxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one
• InChI: InChI=1S/C8H4F3NO3S2/c9-8(10,11)16-12-7(13)5-3-1-2-4-6(5)17(12,14)15/h1-4H
• InChI Key: KNDYXRJLEZMPBC-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)SC(F)(F)F
• EC Number: 889-022-7

• Molecular Formula: C8H4F3NO3S2
• Molecular Weight: 283.25
• Storage: Keep in dark place, inert atmosphere, 2-8 °C

• XLogP3-AA: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 282.95846982 g/mol
• Monoisotopic Mass: 282.95846982 g/mol
• Topological Polar Surface Area: 88.1Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 428