3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid

C10H7FN2O5S — CID 53213811

IUPAC3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(CS(=O)(=O)c2ccc(F)cc2)no1
InChIInChI=1S/C10H7FN2O5S/c11-6-1-3-7(4-2-6)19(16,17)5-8-12-9(10(14)15)18-13-8/h1-4H,5H2,(H,14,15)
InChIKeyKHGGWXIURJUEPU-UHFFFAOYSA-N
MW286.24 g/mol
LogP0.88
Rot. Bonds4

About 3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid

3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 53213811) has the molecular formula C10H7FN2O5S and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid
PubChem CID53213811
Molecular FormulaC10H7FN2O5S
Molecular Weight286.24 g/mol
Exact Mass286.01
IUPAC Name3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(CS(=O)(=O)c2ccc(F)cc2)no1
InChIInChI=1S/C10H7FN2O5S/c11-6-1-3-7(4-2-6)19(16,17)5-8-12-9(10(14)15)18-13-8/h1-4H,5H2,(H,14,15)
InChIKeyKHGGWXIURJUEPU-UHFFFAOYSA-N
XLogP0.88
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid (CID 53213811) is 3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid is O=C(O)c1nc(CS(=O)(=O)c2ccc(F)cc2)no1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid?
The InChIKey is KHGGWXIURJUEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O5S/c11-6-1-3-7(4-2-6)19(16,17)5-8-12-9(10(14)15)18-13-8/h1-4H,5H2,(H,14,15).
What are the key properties of 3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid?
3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 286.24 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid is sourced from PubChem (CID 53213811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).