ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate

C17H13FO4S — CID 118133237

IUPACethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
SMILESCCOC(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C17H13FO4S/c1-2-21-14(19)9-22-12-8-7-11(18)15-16(20)10-5-3-4-6-13(10)23-17(12)15/h3-8H,2,9H2,1H3
InChIKeyHNJGYYSWSAZBBF-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.50
Rot. Bonds4

About ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate

ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate (PubChem CID 118133237) has the molecular formula C17H13FO4S and a molecular weight of 332.35 g/mol. Its IUPAC name is ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
PubChem CID118133237
Molecular FormulaC17H13FO4S
Molecular Weight332.35 g/mol
Exact Mass332.05
IUPAC Nameethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
SMILESCCOC(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C17H13FO4S/c1-2-21-14(19)9-22-12-8-7-11(18)15-16(20)10-5-3-4-6-13(10)23-17(12)15/h3-8H,2,9H2,1H3
InChIKeyHNJGYYSWSAZBBF-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate?
The IUPAC name of ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate (CID 118133237) is ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate?
The canonical SMILES for ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate is CCOC(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12.
What is the InChIKey of ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate?
The InChIKey is HNJGYYSWSAZBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO4S/c1-2-21-14(19)9-22-12-8-7-11(18)15-16(20)10-5-3-4-6-13(10)23-17(12)15/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate?
ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate has a molecular weight of 332.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate is sourced from PubChem (CID 118133237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).