2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid

C12H9FN2O2S — CID 113371807

IUPAC2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid
SMILESCc1cc(Sc2ccc(F)c(C(=O)O)c2)ncn1
InChIInChI=1S/C12H9FN2O2S/c1-7-4-11(15-6-14-7)18-8-2-3-10(13)9(5-8)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyNUWQONRWNKDCMM-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.77
Rot. Bonds3

About 2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid

2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid (PubChem CID 113371807) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid
PubChem CID113371807
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid
SMILESCc1cc(Sc2ccc(F)c(C(=O)O)c2)ncn1
InChIInChI=1S/C12H9FN2O2S/c1-7-4-11(15-6-14-7)18-8-2-3-10(13)9(5-8)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyNUWQONRWNKDCMM-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 2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid?
The IUPAC name of 2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid (CID 113371807) is 2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid is Cc1cc(Sc2ccc(F)c(C(=O)O)c2)ncn1.
What is the InChIKey of 2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid?
The InChIKey is NUWQONRWNKDCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c1-7-4-11(15-6-14-7)18-8-2-3-10(13)9(5-8)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid?
2-fluoro-5-(6-methylpyrimidin-4-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 2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid is sourced from PubChem (CID 113371807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).