8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione

C13H5F3O2S — CID 127025920

IUPAC8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione
SMILESO=C1c2ccsc2C(=O)c2c1cccc2C(F)(F)F
InChIInChI=1S/C13H5F3O2S/c14-13(15,16)8-3-1-2-6-9(8)11(18)12-7(10(6)17)4-5-19-12/h1-5H
InChIKeyCTDZBBULESCICV-UHFFFAOYSA-N
MW282.24 g/mol
LogP3.54
Rot. Bonds

About 8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione

8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione (PubChem CID 127025920) has the molecular formula C13H5F3O2S and a molecular weight of 282.24 g/mol. Its IUPAC name is 8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione.

Molecular Properties

Compound Name8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione
PubChem CID127025920
Molecular FormulaC13H5F3O2S
Molecular Weight282.24 g/mol
Exact Mass282.00
IUPAC Name8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione
SMILESO=C1c2ccsc2C(=O)c2c1cccc2C(F)(F)F
InChIInChI=1S/C13H5F3O2S/c14-13(15,16)8-3-1-2-6-9(8)11(18)12-7(10(6)17)4-5-19-12/h1-5H
InChIKeyCTDZBBULESCICV-UHFFFAOYSA-N
XLogP3.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,9-Dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile
CID 14297893
Naphtho(2,3-b)thiophene-4,9-dione
CID 98578
1-(2-Naphthyl)-3-(2-thienyl)-2-propen-1-one
CID 5377660
2-(2-Thienylidene)-1-tetralone
CID 1810453
2-Acetyl naphtho[2,3-b]thiophene-4,9-dione
CID 392893
Naphtho[2,9-dione, 3-acetyl-
CID 392894
Naphtho[2,9-dione, 2,7-diacetyl-
CID 392895
3,7-Diacetylbenzo[f][1]benzothiole-4,9-dione
CID 9882722
Naphtho[1,2-b]thiophene-4,5-dione
CID 9942558
2-Thiophen-3-yl-phenanthrene-9,10-dione
CID 10755924
7H-Phenaleno(2,1-b)thiophen-7-one
CID 288481
2-Methyl-3-(2-oxo-2-(thienyl)ethyl)naphthoquinone
CID 1471804

Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione?
The IUPAC name of 8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione (CID 127025920) is 8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione.
What is the SMILES notation for 8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione?
The canonical SMILES for 8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione is O=C1c2ccsc2C(=O)c2c1cccc2C(F)(F)F.
What is the InChIKey of 8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione?
The InChIKey is CTDZBBULESCICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F3O2S/c14-13(15,16)8-3-1-2-6-9(8)11(18)12-7(10(6)17)4-5-19-12/h1-5H.
What are the key properties of 8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione?
8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione has a molecular weight of 282.24 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethyl)benzo[f][1]benzothiole-4,9-dione is sourced from PubChem (CID 127025920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).