8-fluorobenzo[f][1]benzothiole-4,9-dione

C12H5FO2S — CID 127025919

IUPAC8-fluorobenzo[f][1]benzothiole-4,9-dione
SMILESO=C1c2ccsc2C(=O)c2c(F)cccc21
InChIInChI=1S/C12H5FO2S/c13-8-3-1-2-6-9(8)11(15)12-7(10(6)14)4-5-16-12/h1-5H
InChIKeySMWZXOCDHZCBQW-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.66
Rot. Bonds

About 8-fluorobenzo[f][1]benzothiole-4,9-dione

8-fluorobenzo[f][1]benzothiole-4,9-dione (PubChem CID 127025919) has the molecular formula C12H5FO2S and a molecular weight of 232.23 g/mol. Its IUPAC name is 8-fluorobenzo[f][1]benzothiole-4,9-dione.

Molecular Properties

Compound Name8-fluorobenzo[f][1]benzothiole-4,9-dione
PubChem CID127025919
Molecular FormulaC12H5FO2S
Molecular Weight232.23 g/mol
Exact Mass232.00
IUPAC Name8-fluorobenzo[f][1]benzothiole-4,9-dione
SMILESO=C1c2ccsc2C(=O)c2c(F)cccc21
InChIInChI=1S/C12H5FO2S/c13-8-3-1-2-6-9(8)11(15)12-7(10(6)14)4-5-16-12/h1-5H
InChIKeySMWZXOCDHZCBQW-UHFFFAOYSA-N
XLogP2.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 8-fluorobenzo[f][1]benzothiole-4,9-dione?
The IUPAC name of 8-fluorobenzo[f][1]benzothiole-4,9-dione (CID 127025919) is 8-fluorobenzo[f][1]benzothiole-4,9-dione.
What is the SMILES notation for 8-fluorobenzo[f][1]benzothiole-4,9-dione?
The canonical SMILES for 8-fluorobenzo[f][1]benzothiole-4,9-dione is O=C1c2ccsc2C(=O)c2c(F)cccc21.
What is the InChIKey of 8-fluorobenzo[f][1]benzothiole-4,9-dione?
The InChIKey is SMWZXOCDHZCBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5FO2S/c13-8-3-1-2-6-9(8)11(15)12-7(10(6)14)4-5-16-12/h1-5H.
What are the key properties of 8-fluorobenzo[f][1]benzothiole-4,9-dione?
8-fluorobenzo[f][1]benzothiole-4,9-dione has a molecular weight of 232.23 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluorobenzo[f][1]benzothiole-4,9-dione is sourced from PubChem (CID 127025919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).