4,5,5-trifluoro-1,3-oxathiolan-2-one

C3HF3O2S — CID 59128181

IUPAC4,5,5-trifluoro-1,3-oxathiolan-2-one
SMILESO=C1OC(F)(F)C(F)S1
InChIInChI=1S/C3HF3O2S/c4-1-3(5,6)8-2(7)9-1/h1H
InChIKeyZAFYRQBBKPKRBL-UHFFFAOYSA-N
MW158.10 g/mol
LogP1.76
Rot. Bonds

About 4,5,5-trifluoro-1,3-oxathiolan-2-one

4,5,5-trifluoro-1,3-oxathiolan-2-one (PubChem CID 59128181) has the molecular formula C3HF3O2S and a molecular weight of 158.10 g/mol. Its IUPAC name is 4,5,5-trifluoro-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name4,5,5-trifluoro-1,3-oxathiolan-2-one
PubChem CID59128181
Molecular FormulaC3HF3O2S
Molecular Weight158.10 g/mol
Exact Mass157.96
IUPAC Name4,5,5-trifluoro-1,3-oxathiolan-2-one
SMILESO=C1OC(F)(F)C(F)S1
InChIInChI=1S/C3HF3O2S/c4-1-3(5,6)8-2(7)9-1/h1H
InChIKeyZAFYRQBBKPKRBL-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.10
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trifluoro-1,3-oxathiolan-2-one?
The IUPAC name of 4,5,5-trifluoro-1,3-oxathiolan-2-one (CID 59128181) is 4,5,5-trifluoro-1,3-oxathiolan-2-one.
What is the SMILES notation for 4,5,5-trifluoro-1,3-oxathiolan-2-one?
The canonical SMILES for 4,5,5-trifluoro-1,3-oxathiolan-2-one is O=C1OC(F)(F)C(F)S1.
What is the InChIKey of 4,5,5-trifluoro-1,3-oxathiolan-2-one?
The InChIKey is ZAFYRQBBKPKRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF3O2S/c4-1-3(5,6)8-2(7)9-1/h1H.
What are the key properties of 4,5,5-trifluoro-1,3-oxathiolan-2-one?
4,5,5-trifluoro-1,3-oxathiolan-2-one has a molecular weight of 158.10 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trifluoro-1,3-oxathiolan-2-one is sourced from PubChem (CID 59128181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).