3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide

C7H4F12N2O7S3 — CID 167287680

IUPAC3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide
SMILESO=C(CC(F)(F)F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H4F12N2O7S3/c8-3(9,10)1-2(22)20-29(23,24)5(13,14)4(11,12)6(15,16)30(25,26)21-31(27,28)7(17,18)19/h21H,1H2,(H,20,22)
InChIKeyKQIKLNGQWBYPMT-UHFFFAOYSA-N
MW552.29 g/mol
LogP0.97
Rot. Bonds8

About 3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide

3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide (PubChem CID 167287680) has the molecular formula C7H4F12N2O7S3 and a molecular weight of 552.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide
PubChem CID167287680
Molecular FormulaC7H4F12N2O7S3
Molecular Weight552.29 g/mol
Exact Mass551.90
IUPAC Name3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide
SMILESO=C(CC(F)(F)F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H4F12N2O7S3/c8-3(9,10)1-2(22)20-29(23,24)5(13,14)4(11,12)6(15,16)30(25,26)21-31(27,28)7(17,18)19/h21H,1H2,(H,20,22)
InChIKeyKQIKLNGQWBYPMT-UHFFFAOYSA-N
XLogP0.97
TPSA143.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide?
The IUPAC name of 3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide (CID 167287680) is 3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide is O=C(CC(F)(F)F)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 3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide?
The InChIKey is KQIKLNGQWBYPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F12N2O7S3/c8-3(9,10)1-2(22)20-29(23,24)5(13,14)4(11,12)6(15,16)30(25,26)21-31(27,28)7(17,18)19/h21H,1H2,(H,20,22).
What are the key properties of 3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide?
3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide has a molecular weight of 552.29 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropanamide is sourced from PubChem (CID 167287680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).