6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid

C12H10N2O5S — CID 66458475

IUPAC6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid
SMILESCS(=O)(=O)c1cccc(Oc2cncc(C(=O)O)n2)c1
InChIInChI=1S/C12H10N2O5S/c1-20(17,18)9-4-2-3-8(5-9)19-11-7-13-6-10(14-11)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyDGAJCQILLDYZTK-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.37
Rot. Bonds4

About 6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid

6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid (PubChem CID 66458475) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid
PubChem CID66458475
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid
SMILESCS(=O)(=O)c1cccc(Oc2cncc(C(=O)O)n2)c1
InChIInChI=1S/C12H10N2O5S/c1-20(17,18)9-4-2-3-8(5-9)19-11-7-13-6-10(14-11)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyDGAJCQILLDYZTK-UHFFFAOYSA-N
XLogP1.37
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid (CID 66458475) is 6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid is CS(=O)(=O)c1cccc(Oc2cncc(C(=O)O)n2)c1.
What is the InChIKey of 6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid?
The InChIKey is DGAJCQILLDYZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-20(17,18)9-4-2-3-8(5-9)19-11-7-13-6-10(14-11)12(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid?
6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid has a molecular weight of 294.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 66458475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).