5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid

C12H8F3NO3S — CID 61397405

IUPAC5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)7-2-1-3-9(4-7)20-6-8-5-10(11(17)18)16-19-8/h1-5H,6H2,(H,17,18)
InChIKeyVUNKLOITJTTXNR-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.68
Rot. Bonds4

About 5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid

5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397405) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397405
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)7-2-1-3-9(4-7)20-6-8-5-10(11(17)18)16-19-8/h1-5H,6H2,(H,17,18)
InChIKeyVUNKLOITJTTXNR-UHFFFAOYSA-N
XLogP3.68
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (CID 61397405) is 5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CSc2cccc(C(F)(F)F)c2)on1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is VUNKLOITJTTXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c13-12(14,15)7-2-1-3-9(4-7)20-6-8-5-10(11(17)18)16-19-8/h1-5H,6H2,(H,17,18).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 303.26 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).