2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid

C11H9FN2O5S — CID 43323579

IUPAC2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
SMILESCc1noc(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)n1
InChIInChI=1S/C11H9FN2O5S/c1-6-13-10(19-14-6)5-20(17,18)7-2-3-9(12)8(4-7)11(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyNNVAODFCXGVJBR-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.19
Rot. Bonds4

About 2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid

2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid (PubChem CID 43323579) has the molecular formula C11H9FN2O5S and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
PubChem CID43323579
Molecular FormulaC11H9FN2O5S
Molecular Weight300.27 g/mol
Exact Mass300.02
IUPAC Name2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
SMILESCc1noc(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)n1
InChIInChI=1S/C11H9FN2O5S/c1-6-13-10(19-14-6)5-20(17,18)7-2-3-9(12)8(4-7)11(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyNNVAODFCXGVJBR-UHFFFAOYSA-N
XLogP1.19
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid (CID 43323579) is 2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid is Cc1noc(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)n1.
What is the InChIKey of 2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid?
The InChIKey is NNVAODFCXGVJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O5S/c1-6-13-10(19-14-6)5-20(17,18)7-2-3-9(12)8(4-7)11(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid?
2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid has a molecular weight of 300.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).