3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid

C12H9FN2O2S — CID 55105907

IUPAC3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1cnc(Sc2ccc(C(=O)O)cc2F)nc1
InChIInChI=1S/C12H9FN2O2S/c1-7-5-14-12(15-6-7)18-10-3-2-8(11(16)17)4-9(10)13/h2-6H,1H3,(H,16,17)
InChIKeyWOUDYZPIVOGXRQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.77
Rot. Bonds3

About 3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid

3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 55105907) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID55105907
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1cnc(Sc2ccc(C(=O)O)cc2F)nc1
InChIInChI=1S/C12H9FN2O2S/c1-7-5-14-12(15-6-7)18-10-3-2-8(11(16)17)4-9(10)13/h2-6H,1H3,(H,16,17)
InChIKeyWOUDYZPIVOGXRQ-UHFFFAOYSA-N
XLogP2.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid (CID 55105907) is 3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid is Cc1cnc(Sc2ccc(C(=O)O)cc2F)nc1.
What is the InChIKey of 3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is WOUDYZPIVOGXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c1-7-5-14-12(15-6-7)18-10-3-2-8(11(16)17)4-9(10)13/h2-6H,1H3,(H,16,17).
What are the key properties of 3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid?
3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 55105907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).