4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid

C7H6F3NO7S — CID 123636416

IUPAC4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(OS(=O)(=O)C(F)(F)F)=CN1C(=O)O
InChIInChI=1S/C7H6F3NO7S/c8-7(9,10)19(16,17)18-3-1-4(5(12)13)11(2-3)6(14)15/h2,4H,1H2,(H,12,13)(H,14,15)
InChIKeyXZAZSFKPULYHED-UHFFFAOYSA-N
MW305.19 g/mol
LogP0.53
Rot. Bonds3

About 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid

4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid (PubChem CID 123636416) has the molecular formula C7H6F3NO7S and a molecular weight of 305.19 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid
PubChem CID123636416
Molecular FormulaC7H6F3NO7S
Molecular Weight305.19 g/mol
Exact Mass304.98
IUPAC Name4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(OS(=O)(=O)C(F)(F)F)=CN1C(=O)O
InChIInChI=1S/C7H6F3NO7S/c8-7(9,10)19(16,17)18-3-1-4(5(12)13)11(2-3)6(14)15/h2,4H,1H2,(H,12,13)(H,14,15)
InChIKeyXZAZSFKPULYHED-UHFFFAOYSA-N
XLogP0.53
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid 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

cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid
CID 90767853
4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid
CID 123927802
5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 22625668
tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 118174501
1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 90420493
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate
CID 89403367
[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate
CID 129395982
6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid
CID 150826009
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid?
The IUPAC name of 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid (CID 123636416) is 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid?
The canonical SMILES for 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid is O=C(O)C1CC(OS(=O)(=O)C(F)(F)F)=CN1C(=O)O.
What is the InChIKey of 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid?
The InChIKey is XZAZSFKPULYHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO7S/c8-7(9,10)19(16,17)18-3-1-4(5(12)13)11(2-3)6(14)15/h2,4H,1H2,(H,12,13)(H,14,15).
What are the key properties of 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid?
4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid has a molecular weight of 305.19 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid is sourced from PubChem (CID 123636416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).