(2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate

C10H7F3O5S — CID 90004070

IUPAC(2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate
SMILESO=C(OC1COS(=O)(=O)C1)c1c(F)cc(F)cc1F
InChIInChI=1S/C10H7F3O5S/c11-5-1-7(12)9(8(13)2-5)10(14)18-6-3-17-19(15,16)4-6/h1-2,6H,3-4H2
InChIKeyWESUDOILLJRSIF-UHFFFAOYSA-N
MW296.22 g/mol
LogP0.99
Rot. Bonds2

About (2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate

(2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate (PubChem CID 90004070) has the molecular formula C10H7F3O5S and a molecular weight of 296.22 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate
PubChem CID90004070
Molecular FormulaC10H7F3O5S
Molecular Weight296.22 g/mol
Exact Mass296.00
IUPAC Name(2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate
SMILESO=C(OC1COS(=O)(=O)C1)c1c(F)cc(F)cc1F
InChIInChI=1S/C10H7F3O5S/c11-5-1-7(12)9(8(13)2-5)10(14)18-6-3-17-19(15,16)4-6/h1-2,6H,3-4H2
InChIKeyWESUDOILLJRSIF-UHFFFAOYSA-N
XLogP0.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate?
The IUPAC name of (2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate (CID 90004070) is (2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate.
What is the SMILES notation for (2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate?
The canonical SMILES for (2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate is O=C(OC1COS(=O)(=O)C1)c1c(F)cc(F)cc1F.
What is the InChIKey of (2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate?
The InChIKey is WESUDOILLJRSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O5S/c11-5-1-7(12)9(8(13)2-5)10(14)18-6-3-17-19(15,16)4-6/h1-2,6H,3-4H2.
What are the key properties of (2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate?
(2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate has a molecular weight of 296.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxooxathiolan-4-yl) 2,4,6-trifluorobenzoate is sourced from PubChem (CID 90004070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).