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

C11H8F3NO5S — CID 155926217

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3NO5S/c12-11(13,14)7-2-1-3-8(6-7)21(18,19)20-15-9(16)4-5-10(15)17/h1-3,6H,4-5H2
InChIKeyHBZJGLQDQWYAPQ-UHFFFAOYSA-N
MW323.25 g/mol
LogP1.47
Rot. Bonds3

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

(2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate (PubChem CID 155926217) has the molecular formula C11H8F3NO5S and a molecular weight of 323.25 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate
PubChem CID155926217
Molecular FormulaC11H8F3NO5S
Molecular Weight323.25 g/mol
Exact Mass323.01
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3NO5S/c12-11(13,14)7-2-1-3-8(6-7)21(18,19)20-15-9(16)4-5-10(15)17/h1-3,6H,4-5H2
InChIKeyHBZJGLQDQWYAPQ-UHFFFAOYSA-N
XLogP1.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 51.47
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) 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate (CID 155926217) is (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate is O=C1CCC(=O)N1OS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is HBZJGLQDQWYAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO5S/c12-11(13,14)7-2-1-3-8(6-7)21(18,19)20-15-9(16)4-5-10(15)17/h1-3,6H,4-5H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate?
(2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 323.25 g/mol, XLogP of 1.47, 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) 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 155926217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).