(5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate

C6H9FO5S — CID 90002969

IUPAC(5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate
SMILESCCC(=O)OC1CS(=O)(=O)OC1F
InChIInChI=1S/C6H9FO5S/c1-2-5(8)11-4-3-13(9,10)12-6(4)7/h4,6H,2-3H2,1H3
InChIKeyYUVACUOZFUDHDO-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.04
Rot. Bonds2

About (5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate

(5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate (PubChem CID 90002969) has the molecular formula C6H9FO5S and a molecular weight of 212.20 g/mol. Its IUPAC name is (5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate.

Molecular Properties

Compound Name(5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate
PubChem CID90002969
Molecular FormulaC6H9FO5S
Molecular Weight212.20 g/mol
Exact Mass212.02
IUPAC Name(5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate
SMILESCCC(=O)OC1CS(=O)(=O)OC1F
InChIInChI=1S/C6H9FO5S/c1-2-5(8)11-4-3-13(9,10)12-6(4)7/h4,6H,2-3H2,1H3
InChIKeyYUVACUOZFUDHDO-UHFFFAOYSA-N
XLogP-0.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.04
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

(5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate
CID 90002566
(5-fluoro-2,2-dioxooxathiolan-4-yl) N-amino-N-methylsulfonylcarbamate
CID 167046425
[(1S,2S)-2-aminocyclohexyl] propanoate
CID 67429872
(5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
CID 90003122
(3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 2-methylpropanoate
CID 118047556
[(3R,4S,5R,6R)-6-hydroxy-4,5-di(propanoyloxy)oxan-3-yl] propanoate
CID 137357258
[(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate
CID 162450779
(2-methylcyclohexyl) propanoate
CID 546179
(5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate
CID 90002327
bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
CID 155384273
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501
[(3S,3aR,6S,6aR)-6-(2-cyanatoacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate
CID 118403211

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate?
The IUPAC name of (5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate (CID 90002969) is (5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate.
What is the SMILES notation for (5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate?
The canonical SMILES for (5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate is CCC(=O)OC1CS(=O)(=O)OC1F.
What is the InChIKey of (5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate?
The InChIKey is YUVACUOZFUDHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO5S/c1-2-5(8)11-4-3-13(9,10)12-6(4)7/h4,6H,2-3H2,1H3.
What are the key properties of (5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate?
(5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate has a molecular weight of 212.20 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate is sourced from PubChem (CID 90002969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).