[2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate

C6H4F6O9S2 — CID 54131095

IUPAC[2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate
SMILESO=C(COS(=O)(=O)C(F)(F)F)OC(=O)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H4F6O9S2/c7-5(8,9)22(15,16)19-1-3(13)21-4(14)2-20-23(17,18)6(10,11)12/h1-2H2
InChIKeyNULAWWRIHAFTFI-UHFFFAOYSA-N
MW398.21 g/mol
LogP-0.21
Rot. Bonds6

About [2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate

[2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate (PubChem CID 54131095) has the molecular formula C6H4F6O9S2 and a molecular weight of 398.21 g/mol. Its IUPAC name is [2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate.

Molecular Properties

Compound Name[2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate
PubChem CID54131095
Molecular FormulaC6H4F6O9S2
Molecular Weight398.21 g/mol
Exact Mass397.92
IUPAC Name[2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate
SMILESO=C(COS(=O)(=O)C(F)(F)F)OC(=O)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H4F6O9S2/c7-5(8,9)22(15,16)19-1-3(13)21-4(14)2-20-23(17,18)6(10,11)12/h1-2H2
InChIKeyNULAWWRIHAFTFI-UHFFFAOYSA-N
XLogP-0.21
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate?
The IUPAC name of [2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate (CID 54131095) is [2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate.
What is the SMILES notation for [2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate?
The canonical SMILES for [2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate is O=C(COS(=O)(=O)C(F)(F)F)OC(=O)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate?
The InChIKey is NULAWWRIHAFTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O9S2/c7-5(8,9)22(15,16)19-1-3(13)21-4(14)2-20-23(17,18)6(10,11)12/h1-2H2.
What are the key properties of [2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate?
[2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate has a molecular weight of 398.21 g/mol, XLogP of -0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate is sourced from PubChem (CID 54131095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).