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

C13H6F9NO5S — CID 20737054

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,3,5-tris(trifluoromethyl)benzenesulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C13H6F9NO5S/c14-11(15,16)5-3-6(12(17,18)19)10(13(20,21)22)7(4-5)29(26,27)28-23-8(24)1-2-9(23)25/h3-4H,1-2H2
InChIKeyYMBXHLVXUFYHLJ-UHFFFAOYSA-N
MW459.24 g/mol
LogP3.51
Rot. Bonds3

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

(2,5-dioxopyrrolidin-1-yl) 2,3,5-tris(trifluoromethyl)benzenesulfonate (PubChem CID 20737054) has the molecular formula C13H6F9NO5S and a molecular weight of 459.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,3,5-tris(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,3,5-tris(trifluoromethyl)benzenesulfonate
PubChem CID20737054
Molecular FormulaC13H6F9NO5S
Molecular Weight459.24 g/mol
Exact Mass458.98
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,3,5-tris(trifluoromethyl)benzenesulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C13H6F9NO5S/c14-11(15,16)5-3-6(12(17,18)19)10(13(20,21)22)7(4-5)29(26,27)28-23-8(24)1-2-9(23)25/h3-4H,1-2H2
InChIKeyYMBXHLVXUFYHLJ-UHFFFAOYSA-N
XLogP3.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.24
LogP ≤ 53.51
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) 2,3,5-tris(trifluoromethyl)benzenesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,3,5-tris(trifluoromethyl)benzenesulfonate (CID 20737054) is (2,5-dioxopyrrolidin-1-yl) 2,3,5-tris(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,3,5-tris(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,3,5-tris(trifluoromethyl)benzenesulfonate is O=C1CCC(=O)N1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,3,5-tris(trifluoromethyl)benzenesulfonate?
The InChIKey is YMBXHLVXUFYHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F9NO5S/c14-11(15,16)5-3-6(12(17,18)19)10(13(20,21)22)7(4-5)29(26,27)28-23-8(24)1-2-9(23)25/h3-4H,1-2H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,3,5-tris(trifluoromethyl)benzenesulfonate?
(2,5-dioxopyrrolidin-1-yl) 2,3,5-tris(trifluoromethyl)benzenesulfonate has a molecular weight of 459.24 g/mol, XLogP of 3.51, 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) 2,3,5-tris(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 20737054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).