ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate

C13H11FO6S — CID 66580903

IUPACethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CS(=O)(=O)c2cc(F)ccc2C1=O
InChIInChI=1S/C13H11FO6S/c1-2-20-13(17)12(16)9-6-21(18,19)10-5-7(14)3-4-8(10)11(9)15/h3-5,9H,2,6H2,1H3
InChIKeyFKEDMNHGYJGUTE-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.54
Rot. Bonds3

About ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate

ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate (PubChem CID 66580903) has the molecular formula C13H11FO6S and a molecular weight of 314.29 g/mol. Its IUPAC name is ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate
PubChem CID66580903
Molecular FormulaC13H11FO6S
Molecular Weight314.29 g/mol
Exact Mass314.03
IUPAC Nameethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CS(=O)(=O)c2cc(F)ccc2C1=O
InChIInChI=1S/C13H11FO6S/c1-2-20-13(17)12(16)9-6-21(18,19)10-5-7(14)3-4-8(10)11(9)15/h3-5,9H,2,6H2,1H3
InChIKeyFKEDMNHGYJGUTE-UHFFFAOYSA-N
XLogP0.54
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
CID 67304517
ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate
CID 168854602
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate
CID 59836265
ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate
CID 82246299
ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
CID 57325675
ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate
CID 122554456
ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate
CID 69163179
ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate
CID 59558356
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(2,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62227384
ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate
CID 67529431

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate (CID 66580903) is ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate is CCOC(=O)C(=O)C1CS(=O)(=O)c2cc(F)ccc2C1=O.
What is the InChIKey of ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate?
The InChIKey is FKEDMNHGYJGUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO6S/c1-2-20-13(17)12(16)9-6-21(18,19)10-5-7(14)3-4-8(10)11(9)15/h3-5,9H,2,6H2,1H3.
What are the key properties of ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate?
ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate has a molecular weight of 314.29 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate is sourced from PubChem (CID 66580903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).