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

C12H11FN2O5S — CID 43323577

IUPAC5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid
SMILESCCc1nnc(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)o1
InChIInChI=1S/C12H11FN2O5S/c1-2-10-14-15-11(20-10)6-21(18,19)7-3-4-9(13)8(5-7)12(16)17/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyVVTNRMKHDTZHSC-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.44
Rot. Bonds5

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

5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid (PubChem CID 43323577) has the molecular formula C12H11FN2O5S and a molecular weight of 314.29 g/mol. Its IUPAC name is 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid
PubChem CID43323577
Molecular FormulaC12H11FN2O5S
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid
SMILESCCc1nnc(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)o1
InChIInChI=1S/C12H11FN2O5S/c1-2-10-14-15-11(20-10)6-21(18,19)7-3-4-9(13)8(5-7)12(16)17/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyVVTNRMKHDTZHSC-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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Related Compounds

2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
CID 43323588
2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
CID 43323578
2-fluoro-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323590
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid
CID 107704282
5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65253042
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103134416
2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103179876
5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 116521920
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 61489074

Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid (CID 43323577) is 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid is CCc1nnc(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)o1.
What is the InChIKey of 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid?
The InChIKey is VVTNRMKHDTZHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O5S/c1-2-10-14-15-11(20-10)6-21(18,19)7-3-4-9(13)8(5-7)12(16)17/h3-5H,2,6H2,1H3,(H,16,17).
What are the key properties of 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid?
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-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 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid is sourced from PubChem (CID 43323577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).