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

C11H7F4NO5S — CID 139963066

IUPAC(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)C(F)(F)C(F)(F)C2=O)cc1
InChIInChI=1S/C11H7F4NO5S/c1-6-2-4-7(5-3-6)22(19,20)21-16-8(17)10(12,13)11(14,15)9(16)18/h2-5H,1H3
InChIKeyOQVZOFMJUQJDOC-UHFFFAOYSA-N
MW341.24 g/mol
LogP1.25
Rot. Bonds3

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

(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate (PubChem CID 139963066) has the molecular formula C11H7F4NO5S and a molecular weight of 341.24 g/mol. Its IUPAC name is (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
PubChem CID139963066
Molecular FormulaC11H7F4NO5S
Molecular Weight341.24 g/mol
Exact Mass341.00
IUPAC Name(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)C(F)(F)C(F)(F)C2=O)cc1
InChIInChI=1S/C11H7F4NO5S/c1-6-2-4-7(5-3-6)22(19,20)21-16-8(17)10(12,13)11(14,15)9(16)18/h2-5H,1H3
InChIKeyOQVZOFMJUQJDOC-UHFFFAOYSA-N
XLogP1.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 51.25
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) 4-methylbenzenesulfonate?
The IUPAC name of (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate (CID 139963066) is (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)C(F)(F)C(F)(F)C2=O)cc1.
What is the InChIKey of (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The InChIKey is OQVZOFMJUQJDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4NO5S/c1-6-2-4-7(5-3-6)22(19,20)21-16-8(17)10(12,13)11(14,15)9(16)18/h2-5H,1H3.
What are the key properties of (3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate has a molecular weight of 341.24 g/mol, XLogP of 1.25, 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) 4-methylbenzenesulfonate is sourced from PubChem (CID 139963066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).