4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide

C3H3F3O3S — CID 90465406

IUPAC4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide
SMILESO=S1OCC(C(F)(F)F)O1
InChIInChI=1S/C3H3F3O3S/c4-3(5,6)2-1-8-10(7)9-2/h2H,1H2
InChIKeyJHBQUFDPBAUBSD-UHFFFAOYSA-N
MW176.11 g/mol
LogP0.54
Rot. Bonds

About 4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide

4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide (PubChem CID 90465406) has the molecular formula C3H3F3O3S and a molecular weight of 176.11 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide
PubChem CID90465406
Molecular FormulaC3H3F3O3S
Molecular Weight176.11 g/mol
Exact Mass175.98
IUPAC Name4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide
SMILESO=S1OCC(C(F)(F)F)O1
InChIInChI=1S/C3H3F3O3S/c4-3(5,6)2-1-8-10(7)9-2/h2H,1H2
InChIKeyJHBQUFDPBAUBSD-UHFFFAOYSA-N
XLogP0.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.11
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide (CID 90465406) is 4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide is O=S1OCC(C(F)(F)F)O1.
What is the InChIKey of 4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide?
The InChIKey is JHBQUFDPBAUBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3O3S/c4-3(5,6)2-1-8-10(7)9-2/h2H,1H2.
What are the key properties of 4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide?
4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide has a molecular weight of 176.11 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 90465406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).