4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid

C12H9FN2O5S — CID 22674281

IUPAC4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)c1ncc(C(=O)O)c(Oc2ccccc2F)n1
InChIInChI=1S/C12H9FN2O5S/c1-21(18,19)12-14-6-7(11(16)17)10(15-12)20-9-5-3-2-4-8(9)13/h2-6H,1H3,(H,16,17)
InChIKeyBCFIJWDSPBQFGK-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.51
Rot. Bonds4

About 4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid

4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid (PubChem CID 22674281) has the molecular formula C12H9FN2O5S and a molecular weight of 312.28 g/mol. Its IUPAC name is 4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid
PubChem CID22674281
Molecular FormulaC12H9FN2O5S
Molecular Weight312.28 g/mol
Exact Mass312.02
IUPAC Name4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)c1ncc(C(=O)O)c(Oc2ccccc2F)n1
InChIInChI=1S/C12H9FN2O5S/c1-21(18,19)12-14-6-7(11(16)17)10(15-12)20-9-5-3-2-4-8(9)13/h2-6H,1H3,(H,16,17)
InChIKeyBCFIJWDSPBQFGK-UHFFFAOYSA-N
XLogP1.51
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid (CID 22674281) is 4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid is CS(=O)(=O)c1ncc(C(=O)O)c(Oc2ccccc2F)n1.
What is the InChIKey of 4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid?
The InChIKey is BCFIJWDSPBQFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O5S/c1-21(18,19)12-14-6-7(11(16)17)10(15-12)20-9-5-3-2-4-8(9)13/h2-6H,1H3,(H,16,17).
What are the key properties of 4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid?
4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid has a molecular weight of 312.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenoxy)-2-methylsulfonylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 22674281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).