[4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate

C8H4F6O8S2 — CID 178067798

IUPAC[4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate
SMILESO=S(=O)(Oc1ccc(OS(=O)(=O)OC(F)(F)F)cc1)OC(F)(F)F
InChIInChI=1S/C8H4F6O8S2/c9-7(10,11)21-23(15,16)19-5-1-2-6(4-3-5)20-24(17,18)22-8(12,13)14/h1-4H
InChIKeyVEJKSLIYKZVRAC-UHFFFAOYSA-N
MW406.23 g/mol
LogP2.01
Rot. Bonds6

About [4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate

[4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate (PubChem CID 178067798) has the molecular formula C8H4F6O8S2 and a molecular weight of 406.23 g/mol. Its IUPAC name is [4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate.

Molecular Properties

Compound Name[4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate
PubChem CID178067798
Molecular FormulaC8H4F6O8S2
Molecular Weight406.23 g/mol
Exact Mass405.93
IUPAC Name[4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate
SMILESO=S(=O)(Oc1ccc(OS(=O)(=O)OC(F)(F)F)cc1)OC(F)(F)F
InChIInChI=1S/C8H4F6O8S2/c9-7(10,11)21-23(15,16)19-5-1-2-6(4-3-5)20-24(17,18)22-8(12,13)14/h1-4H
InChIKeyVEJKSLIYKZVRAC-UHFFFAOYSA-N
XLogP2.01
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate?
The IUPAC name of [4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate (CID 178067798) is [4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate.
What is the SMILES notation for [4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate?
The canonical SMILES for [4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate is O=S(=O)(Oc1ccc(OS(=O)(=O)OC(F)(F)F)cc1)OC(F)(F)F.
What is the InChIKey of [4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate?
The InChIKey is VEJKSLIYKZVRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O8S2/c9-7(10,11)21-23(15,16)19-5-1-2-6(4-3-5)20-24(17,18)22-8(12,13)14/h1-4H.
What are the key properties of [4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate?
[4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate has a molecular weight of 406.23 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate is sourced from PubChem (CID 178067798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).