2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid

C10H7FN2O5S — CID 43323578

IUPAC2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2ncon2)ccc1F
InChIInChI=1S/C10H7FN2O5S/c11-8-2-1-6(3-7(8)10(14)15)19(16,17)4-9-12-5-18-13-9/h1-3,5H,4H2,(H,14,15)
InChIKeyJNVQNDUSHPUPIY-UHFFFAOYSA-N
MW286.24 g/mol
LogP0.88
Rot. Bonds4

About 2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid

2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid (PubChem CID 43323578) has the molecular formula C10H7FN2O5S and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
PubChem CID43323578
Molecular FormulaC10H7FN2O5S
Molecular Weight286.24 g/mol
Exact Mass286.01
IUPAC Name2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2ncon2)ccc1F
InChIInChI=1S/C10H7FN2O5S/c11-8-2-1-6(3-7(8)10(14)15)19(16,17)4-9-12-5-18-13-9/h1-3,5H,4H2,(H,14,15)
InChIKeyJNVQNDUSHPUPIY-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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Related Compounds

2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
CID 43323811
2-fluoro-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323590
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 43323577
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
CID 43323588
2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid
CID 107704282
2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid
CID 106401821
5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397491
2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103134416
3-fluoro-2-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
CID 112612232
5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65253042
5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 116521920

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid (CID 43323578) is 2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)Cc2ncon2)ccc1F.
What is the InChIKey of 2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid?
The InChIKey is JNVQNDUSHPUPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O5S/c11-8-2-1-6(3-7(8)10(14)15)19(16,17)4-9-12-5-18-13-9/h1-3,5H,4H2,(H,14,15).
What are the key properties of 2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid?
2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic 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 2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).