(2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate

C14H13F4NO5S — CID 170532167

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1c(F)c(F)c(S(=O)(=O)ON2C(=O)CCC2=O)c(F)c1F
InChIInChI=1S/C14H13F4NO5S/c1-3-6(2)9-10(15)12(17)14(13(18)11(9)16)25(22,23)24-19-7(20)4-5-8(19)21/h6H,3-5H2,1-2H3
InChIKeyQLFJNFZGXLUXSV-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.53
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate

(2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 170532167) has the molecular formula C14H13F4NO5S and a molecular weight of 383.32 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID170532167
Molecular FormulaC14H13F4NO5S
Molecular Weight383.32 g/mol
Exact Mass383.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1c(F)c(F)c(S(=O)(=O)ON2C(=O)CCC2=O)c(F)c1F
InChIInChI=1S/C14H13F4NO5S/c1-3-6(2)9-10(15)12(17)14(13(18)11(9)16)25(22,23)24-19-7(20)4-5-8(19)21/h6H,3-5H2,1-2H3
InChIKeyQLFJNFZGXLUXSV-UHFFFAOYSA-N
XLogP2.53
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-Dioxopyrrolidin-1-yl) 4-(trifluoromethyl)benzenesulfonate
CID 21954582
(3,4-Dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
CID 89130513
(3,3,4,4-Tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-(trifluoromethyl)benzenesulfonate
CID 139963060
(3,3,4,4-Tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 139963066
(2,5-Dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate
CID 174895280
(2,5-Dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 18521181
(2,5-Dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate
CID 22481341
3-Methyl-1-[(4-methylbenzene-1-sulfonyl)oxy]pyrrolidine-2,5-dione
CID 71367875

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate (CID 170532167) is (2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate is CCC(C)c1c(F)c(F)c(S(=O)(=O)ON2C(=O)CCC2=O)c(F)c1F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is QLFJNFZGXLUXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4NO5S/c1-3-6(2)9-10(15)12(17)14(13(18)11(9)16)25(22,23)24-19-7(20)4-5-8(19)21/h6H,3-5H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate?
(2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 383.32 g/mol, XLogP of 2.53, 5 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) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 170532167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).