4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid

C11H7FN2O2S — CID 80557178

IUPAC4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(F)c(Sc2cnccn2)c1
InChIInChI=1S/C11H7FN2O2S/c12-8-2-1-7(11(15)16)5-9(8)17-10-6-13-3-4-14-10/h1-6H,(H,15,16)
InChIKeyULZYZHQSODDCJG-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.47
Rot. Bonds3

About 4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid

4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid (PubChem CID 80557178) has the molecular formula C11H7FN2O2S and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid
PubChem CID80557178
Molecular FormulaC11H7FN2O2S
Molecular Weight250.25 g/mol
Exact Mass250.02
IUPAC Name4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(F)c(Sc2cnccn2)c1
InChIInChI=1S/C11H7FN2O2S/c12-8-2-1-7(11(15)16)5-9(8)17-10-6-13-3-4-14-10/h1-6H,(H,15,16)
InChIKeyULZYZHQSODDCJG-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 4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid (CID 80557178) is 4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid is O=C(O)c1ccc(F)c(Sc2cnccn2)c1.
What is the InChIKey of 4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid?
The InChIKey is ULZYZHQSODDCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O2S/c12-8-2-1-7(11(15)16)5-9(8)17-10-6-13-3-4-14-10/h1-6H,(H,15,16).
What are the key properties of 4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid?
4-fluoro-3-pyrazin-2-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 4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 80557178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).