4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide

C3H4F2O3S — CID 118152023

IUPAC4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide
SMILESO=S1OC(F)C(CF)O1
InChIInChI=1S/C3H4F2O3S/c4-1-2-3(5)8-9(6)7-2/h2-3H,1H2
InChIKeyRKBYOYACTVAFLQ-UHFFFAOYSA-N
MW158.12 g/mol
LogP0.25
Rot. Bonds1

About 4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide

4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide (PubChem CID 118152023) has the molecular formula C3H4F2O3S and a molecular weight of 158.12 g/mol. Its IUPAC name is 4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide
PubChem CID118152023
Molecular FormulaC3H4F2O3S
Molecular Weight158.12 g/mol
Exact Mass157.98
IUPAC Name4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide
SMILESO=S1OC(F)C(CF)O1
InChIInChI=1S/C3H4F2O3S/c4-1-2-3(5)8-9(6)7-2/h2-3H,1H2
InChIKeyRKBYOYACTVAFLQ-UHFFFAOYSA-N
XLogP0.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.12
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide (CID 118152023) is 4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide is O=S1OC(F)C(CF)O1.
What is the InChIKey of 4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide?
The InChIKey is RKBYOYACTVAFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F2O3S/c4-1-2-3(5)8-9(6)7-2/h2-3H,1H2.
What are the key properties of 4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide?
4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide has a molecular weight of 158.12 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 118152023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).