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

C4H5F3O5S2 — CID 89314101

IUPAC4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide
SMILESO=S1OCC(CS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C4H5F3O5S2/c5-4(6,7)14(9,10)2-3-1-11-13(8)12-3/h3H,1-2H2
InChIKeyKPXDGGPAEOLJKK-UHFFFAOYSA-N
MW254.21 g/mol
LogP-0.08
Rot. Bonds2

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

4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide (PubChem CID 89314101) has the molecular formula C4H5F3O5S2 and a molecular weight of 254.21 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide
PubChem CID89314101
Molecular FormulaC4H5F3O5S2
Molecular Weight254.21 g/mol
Exact Mass253.95
IUPAC Name4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide
SMILESO=S1OCC(CS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C4H5F3O5S2/c5-4(6,7)14(9,10)2-3-1-11-13(8)12-3/h3H,1-2H2
InChIKeyKPXDGGPAEOLJKK-UHFFFAOYSA-N
XLogP-0.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide 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 4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide (CID 89314101) is 4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide is O=S1OCC(CS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of 4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide?
The InChIKey is KPXDGGPAEOLJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O5S2/c5-4(6,7)14(9,10)2-3-1-11-13(8)12-3/h3H,1-2H2.
What are the key properties of 4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide?
4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide has a molecular weight of 254.21 g/mol, XLogP of -0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 89314101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).