ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate

C11H9FO5S — CID 138965120

IUPACethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(F)ccc2OS1(=O)=O
InChIInChI=1S/C11H9FO5S/c1-2-16-11(13)10-6-7-5-8(12)3-4-9(7)17-18(10,14)15/h3-6H,2H2,1H3
InChIKeyMLYQFVIFUDTZQI-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.45
Rot. Bonds2

About ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate

ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate (PubChem CID 138965120) has the molecular formula C11H9FO5S and a molecular weight of 272.25 g/mol. Its IUPAC name is ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
PubChem CID138965120
Molecular FormulaC11H9FO5S
Molecular Weight272.25 g/mol
Exact Mass272.02
IUPAC Nameethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(F)ccc2OS1(=O)=O
InChIInChI=1S/C11H9FO5S/c1-2-16-11(13)10-6-7-5-8(12)3-4-9(7)17-18(10,14)15/h3-6H,2H2,1H3
InChIKeyMLYQFVIFUDTZQI-UHFFFAOYSA-N
XLogP1.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
CID 138964525
ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
CID 138966901
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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate (CID 138965120) is ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate is CCOC(=O)C1=Cc2cc(F)ccc2OS1(=O)=O.
What is the InChIKey of ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate?
The InChIKey is MLYQFVIFUDTZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO5S/c1-2-16-11(13)10-6-7-5-8(12)3-4-9(7)17-18(10,14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate?
ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate has a molecular weight of 272.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate is sourced from PubChem (CID 138965120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).