[2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene

C9H7F6NO5S2 — CID 20705391

IUPAC[2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene
SMILESO=S(=O)(N=S(=O)(O)OC(c1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7F6NO5S2/c10-8(11,12)7(6-4-2-1-3-5-6)21-23(19,20)16-22(17,18)9(13,14)15/h1-5,7H,(H,16,19,20)
InChIKeyUAIUMJLOUFQZII-UHFFFAOYSA-N
MW387.28 g/mol
LogP3.01
Rot. Bonds4

About [2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene

[2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene (PubChem CID 20705391) has the molecular formula C9H7F6NO5S2 and a molecular weight of 387.28 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene
PubChem CID20705391
Molecular FormulaC9H7F6NO5S2
Molecular Weight387.28 g/mol
Exact Mass386.97
IUPAC Name[2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene
SMILESO=S(=O)(N=S(=O)(O)OC(c1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7F6NO5S2/c10-8(11,12)7(6-4-2-1-3-5-6)21-23(19,20)16-22(17,18)9(13,14)15/h1-5,7H,(H,16,19,20)
InChIKeyUAIUMJLOUFQZII-UHFFFAOYSA-N
XLogP3.01
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
CID 159832326
[2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate
CID 133054197
[(1R)-2,2,2-trifluoro-1-phenylethyl] hypoiodite
CID 90048095
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
2-(2,2,2-trifluoro-1-phenylethoxy)acetic acid
CID 2833951
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255
[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene
CID 91500438
azane;[bromo(phenyl)methyl] trifluoromethanesulfonate
CID 175388177
azane;[iodo(phenyl)methyl] trifluoromethanesulfonate
CID 175222940

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene?
The IUPAC name of [2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene (CID 20705391) is [2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene.
What is the SMILES notation for [2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene?
The canonical SMILES for [2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene is O=S(=O)(N=S(=O)(O)OC(c1ccccc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene?
The InChIKey is UAIUMJLOUFQZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NO5S2/c10-8(11,12)7(6-4-2-1-3-5-6)21-23(19,20)16-22(17,18)9(13,14)15/h1-5,7H,(H,16,19,20).
What are the key properties of [2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene?
[2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene has a molecular weight of 387.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene is sourced from PubChem (CID 20705391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).