(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate

C11H4F7NO5S — CID 139963070

IUPAC(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate
SMILESO=C1N(OS(=O)(=O)c2ccccc2C(F)(F)F)C(=O)C(F)(F)C1(F)F
InChIInChI=1S/C11H4F7NO5S/c12-9(13)7(20)19(8(21)10(9,14)15)24-25(22,23)6-4-2-1-3-5(6)11(16,17)18/h1-4H
InChIKeyJYUAXQXKGOPFDS-UHFFFAOYSA-N
MW395.21 g/mol
LogP1.97
Rot. Bonds3

About (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate

(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate (PubChem CID 139963070) has the molecular formula C11H4F7NO5S and a molecular weight of 395.21 g/mol. Its IUPAC name is (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate
PubChem CID139963070
Molecular FormulaC11H4F7NO5S
Molecular Weight395.21 g/mol
Exact Mass394.97
IUPAC Name(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate
SMILESO=C1N(OS(=O)(=O)c2ccccc2C(F)(F)F)C(=O)C(F)(F)C1(F)F
InChIInChI=1S/C11H4F7NO5S/c12-9(13)7(20)19(8(21)10(9,14)15)24-25(22,23)6-4-2-1-3-5(6)11(16,17)18/h1-4H
InChIKeyJYUAXQXKGOPFDS-UHFFFAOYSA-N
XLogP1.97
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate (CID 139963070) is (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate is O=C1N(OS(=O)(=O)c2ccccc2C(F)(F)F)C(=O)C(F)(F)C1(F)F.
What is the InChIKey of (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate?
The InChIKey is JYUAXQXKGOPFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F7NO5S/c12-9(13)7(20)19(8(21)10(9,14)15)24-25(22,23)6-4-2-1-3-5(6)11(16,17)18/h1-4H.
What are the key properties of (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate?
(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate has a molecular weight of 395.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 139963070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).