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

C6H9FO6S — CID 90002933

IUPACethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate
SMILESCCOC(=O)OC1CS(=O)(=O)OC1F
InChIInChI=1S/C6H9FO6S/c1-2-11-6(8)12-4-3-14(9,10)13-5(4)7/h4-5H,2-3H2,1H3
InChIKeyQWZRPZLMNNTVPV-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.18
Rot. Bonds2

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

ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate (PubChem CID 90002933) has the molecular formula C6H9FO6S and a molecular weight of 228.20 g/mol. Its IUPAC name is ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate.

Molecular Properties

Compound Nameethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate
PubChem CID90002933
Molecular FormulaC6H9FO6S
Molecular Weight228.20 g/mol
Exact Mass228.01
IUPAC Nameethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate
SMILESCCOC(=O)OC1CS(=O)(=O)OC1F
InChIInChI=1S/C6H9FO6S/c1-2-11-6(8)12-4-3-14(9,10)13-5(4)7/h4-5H,2-3H2,1H3
InChIKeyQWZRPZLMNNTVPV-UHFFFAOYSA-N
XLogP0.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate?
The IUPAC name of ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate (CID 90002933) is ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate.
What is the SMILES notation for ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate?
The canonical SMILES for ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate is CCOC(=O)OC1CS(=O)(=O)OC1F.
What is the InChIKey of ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate?
The InChIKey is QWZRPZLMNNTVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO6S/c1-2-11-6(8)12-4-3-14(9,10)13-5(4)7/h4-5H,2-3H2,1H3.
What are the key properties of ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate?
ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate has a molecular weight of 228.20 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate is sourced from PubChem (CID 90002933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).