(3aS,6R,7aR)-8,8-Dimethyl-1-((trifluoromethyl)thio)hexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide

• Catalog: OFC2094737514-1
• CAS: 2094737-51-4
• Category: Trifluoromethylthiolation Agents
• Purity: 97%

• IUPAC Name: (1S,5R,7R)-10,10-dimethyl-4-(trifluoromethylsulfanyl)-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
• InChI: InChI=1S/C11H16F3NO2S2/c1-9(2)7-3-4-10(9)6-19(16,17)15(8(10)5-7)18-11(12,13)14/h7-8H,3-6H2,1-2H3/t7-,8-,10-/m1/s1
• InChI Key: YJHQCSIURSSCAX-NQMVMOMDSA-N
• Isomeric SMILES: CC1([C@@H]2CC[C@]13CS(=O)(=O)N([C@@H]3C2)SC(F)(F)F)C

• Molecular Formula: C11H16F3NO2S2
• Molecular Weight: 315.38
• Storage: Keep in dark place, inert atmosphere, 2-8 °C

• XLogP3-AA: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 315.05745559 g/mol
• Monoisotopic Mass: 315.05745559 g/mol
• Topological Polar Surface Area: 71.1Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 511