ethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate

C16H12O5S — CID 118707736

IUPACethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1O)C(=O)c1sccc1C2=O
InChIInChI=1S/C16H12O5S/c1-2-21-11(17)7-8-3-4-9-12(13(8)18)15(20)16-10(14(9)19)5-6-22-16/h3-6,18H,2,7H2,1H3
InChIKeyCOUPJYCUVXNCKB-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.33
Rot. Bonds3

About ethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate

ethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate (PubChem CID 118707736) has the molecular formula C16H12O5S and a molecular weight of 316.33 g/mol. Its IUPAC name is ethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate
PubChem CID118707736
Molecular FormulaC16H12O5S
Molecular Weight316.33 g/mol
Exact Mass316.04
IUPAC Nameethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1O)C(=O)c1sccc1C2=O
InChIInChI=1S/C16H12O5S/c1-2-21-11(17)7-8-3-4-9-12(13(8)18)15(20)16-10(14(9)19)5-6-22-16/h3-6,18H,2,7H2,1H3
InChIKeyCOUPJYCUVXNCKB-UHFFFAOYSA-N
XLogP2.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate?
The IUPAC name of ethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate (CID 118707736) is ethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate.
What is the SMILES notation for ethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate?
The canonical SMILES for ethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate is CCOC(=O)Cc1ccc2c(c1O)C(=O)c1sccc1C2=O.
What is the InChIKey of ethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate?
The InChIKey is COUPJYCUVXNCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5S/c1-2-21-11(17)7-8-3-4-9-12(13(8)18)15(20)16-10(14(9)19)5-6-22-16/h3-6,18H,2,7H2,1H3.
What are the key properties of ethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate?
ethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate has a molecular weight of 316.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate is sourced from PubChem (CID 118707736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).