2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide

C4H5F6NO5S2 — CID 162606518

IUPAC2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(O)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C4H5F6NO5S2/c5-3(6,7)1-17(13,14)11(12)18(15,16)2-4(8,9)10/h12H,1-2H2
InChIKeyQALVPQCTUHSQDD-UHFFFAOYSA-N
MW325.21 g/mol
LogP0.46
Rot. Bonds4

About 2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide

2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide (PubChem CID 162606518) has the molecular formula C4H5F6NO5S2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide
PubChem CID162606518
Molecular FormulaC4H5F6NO5S2
Molecular Weight325.21 g/mol
Exact Mass324.95
IUPAC Name2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(O)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C4H5F6NO5S2/c5-3(6,7)1-17(13,14)11(12)18(15,16)2-4(8,9)10/h12H,1-2H2
InChIKeyQALVPQCTUHSQDD-UHFFFAOYSA-N
XLogP0.46
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethanesulfonic acid;hydrochloride
CID 88652100
N-butyl-2,2,2-trifluoro-N-propylethanesulfonamide
CID 89281546
2,2,2-trifluoroethanesulfonyl fluoride
CID 12929868
sulfuric acid;2,2,2-trifluoroethanol
CID 172737792
1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)propane
CID 87154616
ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)
CID 87292403
2,2,2-trifluoroethanesulfonyl iodide
CID 147408811
2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide
CID 166727982
2,3-bis(2,2,2-trifluoroethylsulfonyl)butane
CID 158437454
ethanesulfonyl chloride;2,2,2-trifluoroethanesulfonic acid
CID 162214808
methanidyl(2,2,2-trifluoroethylsulfonyl)azanium
CID 59280662
dihydroxy-methoxy-(2,2,2-trifluoroethyl)-λ4-sulfane
CID 59787593

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide (CID 162606518) is 2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)N(O)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide?
The InChIKey is QALVPQCTUHSQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F6NO5S2/c5-3(6,7)1-17(13,14)11(12)18(15,16)2-4(8,9)10/h12H,1-2H2.
What are the key properties of 2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide?
2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide has a molecular weight of 325.21 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide is sourced from PubChem (CID 162606518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).