4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid

C11H7FN2O2S — CID 104606102

IUPAC4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ncc(F)cn2)cc1
InChIInChI=1S/C11H7FN2O2S/c12-8-5-13-11(14-6-8)17-9-3-1-7(2-4-9)10(15)16/h1-6H,(H,15,16)
InChIKeyDXUSZFUDKHVDRH-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.47
Rot. Bonds3

About 4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid

4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 104606102) has the molecular formula C11H7FN2O2S and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID104606102
Molecular FormulaC11H7FN2O2S
Molecular Weight250.25 g/mol
Exact Mass250.02
IUPAC Name4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ncc(F)cn2)cc1
InChIInChI=1S/C11H7FN2O2S/c12-8-5-13-11(14-6-8)17-9-3-1-7(2-4-9)10(15)16/h1-6H,(H,15,16)
InChIKeyDXUSZFUDKHVDRH-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

Analyze 4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid (CID 104606102) is 4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid is O=C(O)c1ccc(Sc2ncc(F)cn2)cc1.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is DXUSZFUDKHVDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O2S/c12-8-5-13-11(14-6-8)17-9-3-1-7(2-4-9)10(15)16/h1-6H,(H,15,16).
What are the key properties of 4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid?
4-(5-fluoropyrimidin-2-yl)sulfanylbenzoic 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-(5-fluoropyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 104606102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).