2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione

C13H5F3O5S — CID 56847535

IUPAC2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2oc(S(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C13H5F3O5S/c14-13(15,16)22(19,20)9-5-8-10(17)6-3-1-2-4-7(6)11(18)12(8)21-9/h1-5H
InChIKeyQNPDATJUSQZLBT-UHFFFAOYSA-N
MW330.24 g/mol
LogP2.35
Rot. Bonds1

About 2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione

2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 56847535) has the molecular formula C13H5F3O5S and a molecular weight of 330.24 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID56847535
Molecular FormulaC13H5F3O5S
Molecular Weight330.24 g/mol
Exact Mass329.98
IUPAC Name2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2oc(S(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C13H5F3O5S/c14-13(15,16)22(19,20)9-5-8-10(17)6-3-1-2-4-7(6)11(18)12(8)21-9/h1-5H
InChIKeyQNPDATJUSQZLBT-UHFFFAOYSA-N
XLogP2.35
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione (CID 56847535) is 2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione is O=C1c2ccccc2C(=O)c2oc(S(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of 2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is QNPDATJUSQZLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F3O5S/c14-13(15,16)22(19,20)9-5-8-10(17)6-3-1-2-4-7(6)11(18)12(8)21-9/h1-5H.
What are the key properties of 2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione?
2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 330.24 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 56847535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).