N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide

C11H12F15N3O10S5 — CID 170263391

About N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide

N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide (PubChem CID 170263391) has the molecular formula C11H12F15N3O10S5 and a molecular weight of 791.53 g/mol. Its IUPAC name is N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide.

Molecular Properties

• Compound Name: N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide
• PubChem CID: 170263391
• Molecular Formula: C11H12F15N3O10S5
• Molecular Weight: 791.53 g/mol
• Exact Mass: 790.89
• IUPAC Name: N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide
• SMILES: CCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C11H12F15N3O10S5/c1-2-3-4-27-40(30,31)7(16,17)5(12,13)8(18,19)41(32,33)28-42(34,35)9(20,21)6(14,15)10(22,23)43(36,37)29-44(38,39)11(24,25)26/h27-29H,2-4H2,1H3
• InChIKey: WWZQTCRZMRRPGI-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 206.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.53
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide?

The IUPAC name of N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide (CID 170263391) is N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide.

What is the SMILES notation for N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide?

The canonical SMILES for N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide is CCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F.

What is the InChIKey of N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide?

The InChIKey is WWZQTCRZMRRPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F15N3O10S5/c1-2-3-4-27-40(30,31)7(16,17)5(12,13)8(18,19)41(32,33)28-42(34,35)9(20,21)6(14,15)10(22,23)43(36,37)29-44(38,39)11(24,25)26/h27-29H,2-4H2,1H3.

What are the key properties of N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide?

N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide has a molecular weight of 791.53 g/mol, XLogP of 1.37, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide is sourced from PubChem (CID 170263391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).