6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid

C13H8F3NO3S — CID 70654608

IUPAC6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid
SMILESCS(=O)c1cc(F)c(-c2nc(C(=O)O)ccc2F)c(F)c1
InChIInChI=1S/C13H8F3NO3S/c1-21(20)6-4-8(15)11(9(16)5-6)12-7(14)2-3-10(17-12)13(18)19/h2-5H,1H3,(H,18,19)
InChIKeyODBANNRHPXEKDY-UHFFFAOYSA-N
MW315.27 g/mol
LogP2.60
Rot. Bonds3

About 6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid

6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid (PubChem CID 70654608) has the molecular formula C13H8F3NO3S and a molecular weight of 315.27 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid
PubChem CID70654608
Molecular FormulaC13H8F3NO3S
Molecular Weight315.27 g/mol
Exact Mass315.02
IUPAC Name6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid
SMILESCS(=O)c1cc(F)c(-c2nc(C(=O)O)ccc2F)c(F)c1
InChIInChI=1S/C13H8F3NO3S/c1-21(20)6-4-8(15)11(9(16)5-6)12-7(14)2-3-10(17-12)13(18)19/h2-5H,1H3,(H,18,19)
InChIKeyODBANNRHPXEKDY-UHFFFAOYSA-N
XLogP2.60
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid?
The IUPAC name of 6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid (CID 70654608) is 6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid is CS(=O)c1cc(F)c(-c2nc(C(=O)O)ccc2F)c(F)c1.
What is the InChIKey of 6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid?
The InChIKey is ODBANNRHPXEKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3S/c1-21(20)6-4-8(15)11(9(16)5-6)12-7(14)2-3-10(17-12)13(18)19/h2-5H,1H3,(H,18,19).
What are the key properties of 6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid?
6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid has a molecular weight of 315.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-4-methylsulfinylphenyl)-5-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 70654608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).