ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate

C15H9ClO4S — CID 127042948

IUPACethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)C(=O)c1c(Cl)cccc1C2=O
InChIInChI=1S/C15H9ClO4S/c1-2-20-15(19)10-6-8-12(17)7-4-3-5-9(16)11(7)13(18)14(8)21-10/h3-6H,2H2,1H3
InChIKeyJPKCOYGPXKMZEL-UHFFFAOYSA-N
MW320.75 g/mol
LogP3.35
Rot. Bonds2

About ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate

ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate (PubChem CID 127042948) has the molecular formula C15H9ClO4S and a molecular weight of 320.75 g/mol. Its IUPAC name is ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
PubChem CID127042948
Molecular FormulaC15H9ClO4S
Molecular Weight320.75 g/mol
Exact Mass319.99
IUPAC Nameethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)C(=O)c1c(Cl)cccc1C2=O
InChIInChI=1S/C15H9ClO4S/c1-2-20-15(19)10-6-8-12(17)7-4-3-5-9(16)11(7)13(18)14(8)21-10/h3-6H,2H2,1H3
InChIKeyJPKCOYGPXKMZEL-UHFFFAOYSA-N
XLogP3.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 53.35
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 ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate?
The IUPAC name of ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate (CID 127042948) is ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate.
What is the SMILES notation for ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate?
The canonical SMILES for ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate is CCOC(=O)c1cc2c(s1)C(=O)c1c(Cl)cccc1C2=O.
What is the InChIKey of ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate?
The InChIKey is JPKCOYGPXKMZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO4S/c1-2-20-15(19)10-6-8-12(17)7-4-3-5-9(16)11(7)13(18)14(8)21-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate?
ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate has a molecular weight of 320.75 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate is sourced from PubChem (CID 127042948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).