3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one

C2HFO7S2 — CID 91606351

IUPAC3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one
SMILESO=C1OS(=O)(=O)C(F)=S(=O)(O)O1
InChIInChI=1S/C2HFO7S2/c3-1-11(5,6)9-2(4)10-12(1,7)8/h(H,5,6)
InChIKeyWVRAEPAZGJWKJB-UHFFFAOYSA-N
MW220.15 g/mol
LogP-0.79
Rot. Bonds

About 3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one

3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one (PubChem CID 91606351) has the molecular formula C2HFO7S2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one
PubChem CID91606351
Molecular FormulaC2HFO7S2
Molecular Weight220.15 g/mol
Exact Mass219.91
IUPAC Name3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one
SMILESO=C1OS(=O)(=O)C(F)=S(=O)(O)O1
InChIInChI=1S/C2HFO7S2/c3-1-11(5,6)9-2(4)10-12(1,7)8/h(H,5,6)
InChIKeyWVRAEPAZGJWKJB-UHFFFAOYSA-N
XLogP-0.79
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one?
The IUPAC name of 3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one (CID 91606351) is 3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one.
What is the SMILES notation for 3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one?
The canonical SMILES for 3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one is O=C1OS(=O)(=O)C(F)=S(=O)(O)O1.
What is the InChIKey of 3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one?
The InChIKey is WVRAEPAZGJWKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HFO7S2/c3-1-11(5,6)9-2(4)10-12(1,7)8/h(H,5,6).
What are the key properties of 3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one?
3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one has a molecular weight of 220.15 g/mol, XLogP of -0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one is sourced from PubChem (CID 91606351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).