3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid

C13H10F5NO6S — CID 158606846

IUPAC3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCC(OS(=O)(=O)C(F)(F)F)C1(C(=O)O)CC(c2cc(F)cc(F)c2)=NO1
InChIInChI=1S/C13H10F5NO6S/c1-6(24-26(22,23)13(16,17)18)12(11(20)21)5-10(19-25-12)7-2-8(14)4-9(15)3-7/h2-4,6H,5H2,1H3,(H,20,21)
InChIKeyHWIHNQWRBDPDFV-UHFFFAOYSA-N
MW403.28 g/mol
LogP2.17
Rot. Bonds5

About 3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid

3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 158606846) has the molecular formula C13H10F5NO6S and a molecular weight of 403.28 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid
PubChem CID158606846
Molecular FormulaC13H10F5NO6S
Molecular Weight403.28 g/mol
Exact Mass403.01
IUPAC Name3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCC(OS(=O)(=O)C(F)(F)F)C1(C(=O)O)CC(c2cc(F)cc(F)c2)=NO1
InChIInChI=1S/C13H10F5NO6S/c1-6(24-26(22,23)13(16,17)18)12(11(20)21)5-10(19-25-12)7-2-8(14)4-9(15)3-7/h2-4,6H,5H2,1H3,(H,20,21)
InChIKeyHWIHNQWRBDPDFV-UHFFFAOYSA-N
XLogP2.17
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic 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 3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid (CID 158606846) is 3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid is CC(OS(=O)(=O)C(F)(F)F)C1(C(=O)O)CC(c2cc(F)cc(F)c2)=NO1.
What is the InChIKey of 3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is HWIHNQWRBDPDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5NO6S/c1-6(24-26(22,23)13(16,17)18)12(11(20)21)5-10(19-25-12)7-2-8(14)4-9(15)3-7/h2-4,6H,5H2,1H3,(H,20,21).
What are the key properties of 3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid?
3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 403.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyloxy)ethyl]-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 158606846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).