2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid

C12H13FN2O5S — CID 43140875

IUPAC2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CCN2CCNC2=O)ccc1F
InChIInChI=1S/C12H13FN2O5S/c13-10-2-1-8(7-9(10)11(16)17)21(19,20)6-5-15-4-3-14-12(15)18/h1-2,7H,3-6H2,(H,14,18)(H,16,17)
InChIKeyCSNQXSNYWOAZLL-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.32
Rot. Bonds5

About 2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid

2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid (PubChem CID 43140875) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid
PubChem CID43140875
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Name2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CCN2CCNC2=O)ccc1F
InChIInChI=1S/C12H13FN2O5S/c13-10-2-1-8(7-9(10)11(16)17)21(19,20)6-5-15-4-3-14-12(15)18/h1-2,7H,3-6H2,(H,14,18)(H,16,17)
InChIKeyCSNQXSNYWOAZLL-UHFFFAOYSA-N
XLogP0.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid (CID 43140875) is 2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)CCN2CCNC2=O)ccc1F.
What is the InChIKey of 2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid?
The InChIKey is CSNQXSNYWOAZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c13-10-2-1-8(7-9(10)11(16)17)21(19,20)6-5-15-4-3-14-12(15)18/h1-2,7H,3-6H2,(H,14,18)(H,16,17).
What are the key properties of 2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid?
2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid has a molecular weight of 316.31 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 43140875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).