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

C11H9FN2O5S — CID 43323643

IUPAC4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
SMILESCc1noc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C11H9FN2O5S/c1-6-13-10(19-14-6)5-20(17,18)9-4-7(11(15)16)2-3-8(9)12/h2-4H,5H2,1H3,(H,15,16)
InChIKeyNHOHINWNAXOXAP-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.19
Rot. Bonds4

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

4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid (PubChem CID 43323643) has the molecular formula C11H9FN2O5S and a molecular weight of 300.27 g/mol. Its IUPAC name is 4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
PubChem CID43323643
Molecular FormulaC11H9FN2O5S
Molecular Weight300.27 g/mol
Exact Mass300.02
IUPAC Name4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
SMILESCc1noc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C11H9FN2O5S/c1-6-13-10(19-14-6)5-20(17,18)9-4-7(11(15)16)2-3-8(9)12/h2-4H,5H2,1H3,(H,15,16)
InChIKeyNHOHINWNAXOXAP-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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Related Compounds

4-Fluoro-3-(1,2,4-oxadiazol-3-ylmethanesulfonyl)benzoic acid
CID 43140890
(3-Fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155201
(2-Fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30604501
5-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 43140851
2-Fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 43140853
5-Bromo-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 43323074
5-Bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323075
5-Chloro-2-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 43323181
5-Chloro-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323182
2-Fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
CID 43323578
2-Fluoro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323579
3-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 43323636

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid (CID 43323643) is 4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid is Cc1noc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)n1.
What is the InChIKey of 4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid?
The InChIKey is NHOHINWNAXOXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O5S/c1-6-13-10(19-14-6)5-20(17,18)9-4-7(11(15)16)2-3-8(9)12/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid?
4-fluoro-3-[(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 4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).