3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid

C12H11FN2O5S — CID 43323636

IUPAC3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid
SMILESCCc1noc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H11FN2O5S/c1-2-10-14-11(20-15-10)6-21(18,19)9-5-7(12(16)17)3-4-8(9)13/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyIVDIKPMGISJCMT-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.44
Rot. Bonds5

About 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid

3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid (PubChem CID 43323636) has the molecular formula C12H11FN2O5S and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid
PubChem CID43323636
Molecular FormulaC12H11FN2O5S
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid
SMILESCCc1noc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H11FN2O5S/c1-2-10-14-11(20-15-10)6-21(18,19)9-5-7(12(16)17)3-4-8(9)13/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyIVDIKPMGISJCMT-UHFFFAOYSA-N
XLogP1.44
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid (CID 43323636) is 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid is CCc1noc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)n1.
What is the InChIKey of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid?
The InChIKey is IVDIKPMGISJCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O5S/c1-2-10-14-11(20-15-10)6-21(18,19)9-5-7(12(16)17)3-4-8(9)13/h3-5H,2,6H2,1H3,(H,16,17).
What are the key properties of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid?
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid has a molecular weight of 314.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid is sourced from PubChem (CID 43323636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).