(5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate

C7H11FO6S — CID 90002566

IUPAC(5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate
SMILESCCCOC(=O)OC1CS(=O)(=O)OC1F
InChIInChI=1S/C7H11FO6S/c1-2-3-12-7(9)13-5-4-15(10,11)14-6(5)8/h5-6H,2-4H2,1H3
InChIKeyMSLMJQLGPXECCN-UHFFFAOYSA-N
MW242.22 g/mol
LogP0.57
Rot. Bonds3

About (5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate

(5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate (PubChem CID 90002566) has the molecular formula C7H11FO6S and a molecular weight of 242.22 g/mol. Its IUPAC name is (5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate.

Molecular Properties

Compound Name(5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate
PubChem CID90002566
Molecular FormulaC7H11FO6S
Molecular Weight242.22 g/mol
Exact Mass242.03
IUPAC Name(5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate
SMILESCCCOC(=O)OC1CS(=O)(=O)OC1F
InChIInChI=1S/C7H11FO6S/c1-2-3-12-7(9)13-5-4-15(10,11)14-6(5)8/h5-6H,2-4H2,1H3
InChIKeyMSLMJQLGPXECCN-UHFFFAOYSA-N
XLogP0.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate?
The IUPAC name of (5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate (CID 90002566) is (5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate.
What is the SMILES notation for (5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate?
The canonical SMILES for (5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate is CCCOC(=O)OC1CS(=O)(=O)OC1F.
What is the InChIKey of (5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate?
The InChIKey is MSLMJQLGPXECCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO6S/c1-2-3-12-7(9)13-5-4-15(10,11)14-6(5)8/h5-6H,2-4H2,1H3.
What are the key properties of (5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate?
(5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate has a molecular weight of 242.22 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate is sourced from PubChem (CID 90002566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).