4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid

C12H9FN2O4S — CID 102974070

IUPAC4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CS(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H9FN2O4S/c13-9-3-1-2-4-11(9)20(18,19)6-10-8(12(16)17)5-14-7-15-10/h1-5,7H,6H2,(H,16,17)
InChIKeyQWLAZBBTWJTVOS-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.29
Rot. Bonds4

About 4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid

4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid (PubChem CID 102974070) has the molecular formula C12H9FN2O4S and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid
PubChem CID102974070
Molecular FormulaC12H9FN2O4S
Molecular Weight296.28 g/mol
Exact Mass296.03
IUPAC Name4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CS(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H9FN2O4S/c13-9-3-1-2-4-11(9)20(18,19)6-10-8(12(16)17)5-14-7-15-10/h1-5,7H,6H2,(H,16,17)
InChIKeyQWLAZBBTWJTVOS-UHFFFAOYSA-N
XLogP1.29
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid (CID 102974070) is 4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CS(=O)(=O)c1ccccc1F.
What is the InChIKey of 4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid?
The InChIKey is QWLAZBBTWJTVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O4S/c13-9-3-1-2-4-11(9)20(18,19)6-10-8(12(16)17)5-14-7-15-10/h1-5,7H,6H2,(H,16,17).
What are the key properties of 4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid?
4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).