1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

C8H9F12N3O6S3 — CID 134214508

IUPAC1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCNCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F12N3O6S3/c9-4(10,11)3-21-1-2-22-30(24,25)6(14,15)5(12,13)7(16,17)31(26,27)23-32(28,29)8(18,19)20/h21-23H,1-3H2
InChIKeyZNXXRPFPUGJBKT-UHFFFAOYSA-N
MW567.35 g/mol
LogP0.65
Rot. Bonds11

About 1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (PubChem CID 134214508) has the molecular formula C8H9F12N3O6S3 and a molecular weight of 567.35 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
PubChem CID134214508
Molecular FormulaC8H9F12N3O6S3
Molecular Weight567.35 g/mol
Exact Mass566.95
IUPAC Name1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCNCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F12N3O6S3/c9-4(10,11)3-21-1-2-22-30(24,25)6(14,15)5(12,13)7(16,17)31(26,27)23-32(28,29)8(18,19)20/h21-23H,1-3H2
InChIKeyZNXXRPFPUGJBKT-UHFFFAOYSA-N
XLogP0.65
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.35
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (CID 134214508) is 1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCNCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The InChIKey is ZNXXRPFPUGJBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F12N3O6S3/c9-4(10,11)3-21-1-2-22-30(24,25)6(14,15)5(12,13)7(16,17)31(26,27)23-32(28,29)8(18,19)20/h21-23H,1-3H2.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
1,1,2,2,3,3-hexafluoro-N-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide has a molecular weight of 567.35 g/mol, XLogP of 0.65, 11 rotatable bonds, 3 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-[2-(2,2,2-trifluoroethylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is sourced from PubChem (CID 134214508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).