[4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C15H8F6O7S2 — CID 134837960

IUPAC[4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=C(c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H8F6O7S2/c16-14(17,18)29(23,24)27-10-6-7-11(13(22)9-4-2-1-3-5-9)12(8-10)28-30(25,26)15(19,20)21/h1-8H
InChIKeyKSFVCTHPYJWJRA-UHFFFAOYSA-N
MW478.34 g/mol
LogP3.37
Rot. Bonds6

About [4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 134837960) has the molecular formula C15H8F6O7S2 and a molecular weight of 478.34 g/mol. Its IUPAC name is [4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID134837960
Molecular FormulaC15H8F6O7S2
Molecular Weight478.34 g/mol
Exact Mass477.96
IUPAC Name[4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=C(c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H8F6O7S2/c16-14(17,18)29(23,24)27-10-6-7-11(13(22)9-4-2-1-3-5-9)12(8-10)28-30(25,26)15(19,20)21/h1-8H
InChIKeyKSFVCTHPYJWJRA-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'}

Analyze [4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

Phloretin
CID 4788
2,2',4,4'-Tetrahydroxybenzophenone
CID 8571
Isoliquiritigenin
CID 638278
2,4-Dihydroxybenzophenone
CID 8572
2',4,4',6'-Tetrahydroxychalcone
CID 5280960
2,2',4'-Trihydroxychalcone
CID 5811533
2',4'-Dihydroxychalcone
CID 5376979
Pinocembrin chalcone
CID 6474295
2,4,4'-Trihydroxybenzophenone
CID 73852
2,2',4,4'-Tetrahydroxybenzil
CID 219592
2',4',6'-Trihydroxydihydrochalcone
CID 1226045
2,4,6-Trihydroxybenzophenone
CID 77093

Frequently Asked Questions

What is the IUPAC name of [4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 134837960) is [4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=C(c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is KSFVCTHPYJWJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O7S2/c16-14(17,18)29(23,24)27-10-6-7-11(13(22)9-4-2-1-3-5-9)12(8-10)28-30(25,26)15(19,20)21/h1-8H.
What are the key properties of [4-benzoyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[4-benzoyl-3-(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-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134837960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).