1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide

C13H9F21N2O7S3 — CID 171726332

About 1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide

1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide (PubChem CID 171726332) has the molecular formula C13H9F21N2O7S3 and a molecular weight of 800.38 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide
• PubChem CID: 171726332
• Molecular Formula: C13H9F21N2O7S3
• Molecular Weight: 800.38 g/mol
• Exact Mass: 799.92
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide
• SMILES: CC(F)(F)C(F)(F)C(F)(F)C(C)(F)OC(F)(F)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(N)(=O)=O
• InChI: InChI=1S/C13H9F21N2O7S3/c1-3(14,15)5(17,18)6(19,20)4(2,16)43-10(27,28)7(21,22)8(23,24)12(31,32)45(39,40)36-46(41,42)13(33,34)9(25,26)11(29,30)44(35,37)38/h36H,1-2H3,(H2,35,37,38)
• InChIKey: ZKDFJNSALPWGGA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 149.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.38
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide (CID 171726332) is 1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide.

What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide?

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide is CC(F)(F)C(F)(F)C(F)(F)C(C)(F)OC(F)(F)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(N)(=O)=O.

What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide?

The InChIKey is ZKDFJNSALPWGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F21N2O7S3/c1-3(14,15)5(17,18)6(19,20)4(2,16)43-10(27,28)7(21,22)8(23,24)12(31,32)45(39,40)36-46(41,42)13(33,34)9(25,26)11(29,30)44(35,37)38/h36H,1-2H3,(H2,35,37,38).

What are the key properties of 1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide?

1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide has a molecular weight of 800.38 g/mol, XLogP of 4.43, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluoro-N-[1,1,2,2,3,3,4,4-octafluoro-4-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)butyl]sulfonylpropane-1,3-disulfonamide is sourced from PubChem (CID 171726332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).