2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid

C9H12FNO5S — CID 168713066

IUPAC2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H12FNO5S/c1-2-3-7(9(13)14)11-5-6(4-8(11)12)17(10,15)16/h2,6-7H,1,3-5H2,(H,13,14)
InChIKeyRFOXJBNGYZODGA-UHFFFAOYSA-N
MW265.26 g/mol
LogP-0.08
Rot. Bonds5

About 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid

2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid (PubChem CID 168713066) has the molecular formula C9H12FNO5S and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
PubChem CID168713066
Molecular FormulaC9H12FNO5S
Molecular Weight265.26 g/mol
Exact Mass265.04
IUPAC Name2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H12FNO5S/c1-2-3-7(9(13)14)11-5-6(4-8(11)12)17(10,15)16/h2,6-7H,1,3-5H2,(H,13,14)
InChIKeyRFOXJBNGYZODGA-UHFFFAOYSA-N
XLogP-0.08
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
The IUPAC name of 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid (CID 168713066) is 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid.
What is the SMILES notation for 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
The canonical SMILES for 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid is C=CCC(C(=O)O)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
The InChIKey is RFOXJBNGYZODGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO5S/c1-2-3-7(9(13)14)11-5-6(4-8(11)12)17(10,15)16/h2,6-7H,1,3-5H2,(H,13,14).
What are the key properties of 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid has a molecular weight of 265.26 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid is sourced from PubChem (CID 168713066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).