5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid

C13H12F3NO5S — CID 87616713

IUPAC5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid
SMILESCC1(c2ccccc2)C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C13H12F3NO5S/c1-12(9-5-3-2-4-6-9)7-10(8-17(12)11(18)19)22-23(20,21)13(14,15)16/h2-7H,8H2,1H3,(H,18,19)
InChIKeyUKTDLWWCPMXMMB-UHFFFAOYSA-N
MW351.30 g/mol
LogP2.65
Rot. Bonds3

About 5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid

5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid (PubChem CID 87616713) has the molecular formula C13H12F3NO5S and a molecular weight of 351.30 g/mol. Its IUPAC name is 5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid
PubChem CID87616713
Molecular FormulaC13H12F3NO5S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC Name5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid
SMILESCC1(c2ccccc2)C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C13H12F3NO5S/c1-12(9-5-3-2-4-6-9)7-10(8-17(12)11(18)19)22-23(20,21)13(14,15)16/h2-7H,8H2,1H3,(H,18,19)
InChIKeyUKTDLWWCPMXMMB-UHFFFAOYSA-N
XLogP2.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid?
The IUPAC name of 5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid (CID 87616713) is 5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid.
What is the SMILES notation for 5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid?
The canonical SMILES for 5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid is CC1(c2ccccc2)C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O.
What is the InChIKey of 5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid?
The InChIKey is UKTDLWWCPMXMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5S/c1-12(9-5-3-2-4-6-9)7-10(8-17(12)11(18)19)22-23(20,21)13(14,15)16/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid?
5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid has a molecular weight of 351.30 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid is sourced from PubChem (CID 87616713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).