3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid

C11H7FN2O2S — CID 63696810

IUPAC3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccncn2)c(F)c1
InChIInChI=1S/C11H7FN2O2S/c12-8-5-7(11(15)16)1-2-9(8)17-10-3-4-13-6-14-10/h1-6H,(H,15,16)
InChIKeyKSIDVUMNAAWFEI-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.47
Rot. Bonds3

About 3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid

3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid (PubChem CID 63696810) has the molecular formula C11H7FN2O2S and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid
PubChem CID63696810
Molecular FormulaC11H7FN2O2S
Molecular Weight250.25 g/mol
Exact Mass250.02
IUPAC Name3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccncn2)c(F)c1
InChIInChI=1S/C11H7FN2O2S/c12-8-5-7(11(15)16)1-2-9(8)17-10-3-4-13-6-14-10/h1-6H,(H,15,16)
InChIKeyKSIDVUMNAAWFEI-UHFFFAOYSA-N
XLogP2.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid?
The IUPAC name of 3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid (CID 63696810) is 3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid?
The canonical SMILES for 3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid is O=C(O)c1ccc(Sc2ccncn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid?
The InChIKey is KSIDVUMNAAWFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O2S/c12-8-5-7(11(15)16)1-2-9(8)17-10-3-4-13-6-14-10/h1-6H,(H,15,16).
What are the key properties of 3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid?
3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid is sourced from PubChem (CID 63696810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).