(2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate

C10H6F3NO5S — CID 118292918

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C10H6F3NO5S/c11-5-3-6(12)10(7(13)4-5)20(17,18)19-14-8(15)1-2-9(14)16/h3-4H,1-2H2
InChIKeyPWVGETOXIYNLRU-UHFFFAOYSA-N
MW309.22 g/mol
LogP0.87
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate

(2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate (PubChem CID 118292918) has the molecular formula C10H6F3NO5S and a molecular weight of 309.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate
PubChem CID118292918
Molecular FormulaC10H6F3NO5S
Molecular Weight309.22 g/mol
Exact Mass308.99
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C10H6F3NO5S/c11-5-3-6(12)10(7(13)4-5)20(17,18)19-14-8(15)1-2-9(14)16/h3-4H,1-2H2
InChIKeyPWVGETOXIYNLRU-UHFFFAOYSA-N
XLogP0.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate (CID 118292918) is (2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate is O=C1CCC(=O)N1OS(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate?
The InChIKey is PWVGETOXIYNLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO5S/c11-5-3-6(12)10(7(13)4-5)20(17,18)19-14-8(15)1-2-9(14)16/h3-4H,1-2H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate?
(2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate has a molecular weight of 309.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,4,6-trifluorobenzenesulfonate is sourced from PubChem (CID 118292918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).