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

C11H8ClFN2O5S — CID 43323181

IUPAC5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2cc(Cl)cc(C(=O)O)c2F)no1
InChIInChI=1S/C11H8ClFN2O5S/c1-5-14-9(15-20-5)4-21(18,19)8-3-6(12)2-7(10(8)13)11(16)17/h2-3H,4H2,1H3,(H,16,17)
InChIKeyUIELFSIRAFTJFL-UHFFFAOYSA-N
MW334.71 g/mol
LogP1.84
Rot. Bonds4

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

5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid (PubChem CID 43323181) has the molecular formula C11H8ClFN2O5S and a molecular weight of 334.71 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
PubChem CID43323181
Molecular FormulaC11H8ClFN2O5S
Molecular Weight334.71 g/mol
Exact Mass333.98
IUPAC Name5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2cc(Cl)cc(C(=O)O)c2F)no1
InChIInChI=1S/C11H8ClFN2O5S/c1-5-14-9(15-20-5)4-21(18,19)8-3-6(12)2-7(10(8)13)11(16)17/h2-3H,4H2,1H3,(H,16,17)
InChIKeyUIELFSIRAFTJFL-UHFFFAOYSA-N
XLogP1.84
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.71
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid (CID 43323181) is 5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid is Cc1nc(CS(=O)(=O)c2cc(Cl)cc(C(=O)O)c2F)no1.
What is the InChIKey of 5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
The InChIKey is UIELFSIRAFTJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O5S/c1-5-14-9(15-20-5)4-21(18,19)8-3-6(12)2-7(10(8)13)11(16)17/h2-3H,4H2,1H3,(H,16,17).
What are the key properties of 5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid has a molecular weight of 334.71 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).