(5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate

C7H13FO5S — CID 90002327

IUPAC(5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1CS(O)(O)OC1F
InChIInChI=1S/C7H13FO5S/c1-4(2)7(9)12-5-3-14(10,11)13-6(5)8/h4-6,10-11H,3H2,1-2H3
InChIKeyVWZYBEYIEWEJTL-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.55
Rot. Bonds2

About (5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate

(5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate (PubChem CID 90002327) has the molecular formula C7H13FO5S and a molecular weight of 228.24 g/mol. Its IUPAC name is (5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate
PubChem CID90002327
Molecular FormulaC7H13FO5S
Molecular Weight228.24 g/mol
Exact Mass228.05
IUPAC Name(5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1CS(O)(O)OC1F
InChIInChI=1S/C7H13FO5S/c1-4(2)7(9)12-5-3-14(10,11)13-6(5)8/h4-6,10-11H,3H2,1-2H3
InChIKeyVWZYBEYIEWEJTL-UHFFFAOYSA-N
XLogP1.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
(2,2-dihydroxy-5-methyloxathiolan-4-yl) propan-2-yl carbonate
CID 90003099
[(3R,4S)-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 11137612
(3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 2-methylpropanoate
CID 118047556
cyclopropyl 2-methylpropanoate
CID 54511576
[(1R,2R)-2-methylcyclopentyl] 2-methylpropanoate
CID 156545215
(2-aminocyclopentyl) 2-methylpropanoate
CID 162779526
bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
CID 155384273
(5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate
CID 90002969
(5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate
CID 90002566
[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 93045526
(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate
CID 70809815

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate?
The IUPAC name of (5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate (CID 90002327) is (5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate.
What is the SMILES notation for (5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate?
The canonical SMILES for (5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate is CC(C)C(=O)OC1CS(O)(O)OC1F.
What is the InChIKey of (5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate?
The InChIKey is VWZYBEYIEWEJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO5S/c1-4(2)7(9)12-5-3-14(10,11)13-6(5)8/h4-6,10-11H,3H2,1-2H3.
What are the key properties of (5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate?
(5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate has a molecular weight of 228.24 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,2-dihydroxyoxathiolan-4-yl) 2-methylpropanoate is sourced from PubChem (CID 90002327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).