[4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C15H8F6O7S2 — CID 46188812

IUPAC[4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=C(c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C15H8F6O7S2/c16-14(17,18)29(23,24)27-11-7-6-10(13(22)9-4-2-1-3-5-9)8-12(11)28-30(25,26)15(19,20)21/h1-8H
InChIKeyVRQWLDNSSHHPLH-UHFFFAOYSA-N
MW478.34 g/mol
LogP3.37
Rot. Bonds6

About [4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 46188812) has the molecular formula C15H8F6O7S2 and a molecular weight of 478.34 g/mol. Its IUPAC name is [4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID46188812
Molecular FormulaC15H8F6O7S2
Molecular Weight478.34 g/mol
Exact Mass477.96
IUPAC Name[4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=C(c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C15H8F6O7S2/c16-14(17,18)29(23,24)27-11-7-6-10(13(22)9-4-2-1-3-5-9)8-12(11)28-30(25,26)15(19,20)21/h1-8H
InChIKeyVRQWLDNSSHHPLH-UHFFFAOYSA-N
XLogP3.37
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 46188812) is [4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=C(c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is VRQWLDNSSHHPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O7S2/c16-14(17,18)29(23,24)27-11-7-6-10(13(22)9-4-2-1-3-5-9)8-12(11)28-30(25,26)15(19,20)21/h1-8H.
What are the key properties of [4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 478.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 46188812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).