2-methylsulfonylpyrimidine-5-carboxylic acid

C6H6N2O4S — CID 18452757

IUPAC2-methylsulfonylpyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)c1ncc(C(=O)O)cn1
InChIInChI=1S/C6H6N2O4S/c1-13(11,12)6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKeyLNADHOIWAYQWPG-UHFFFAOYSA-N
MW202.19 g/mol
LogP-0.42
Rot. Bonds2

About 2-methylsulfonylpyrimidine-5-carboxylic acid

2-methylsulfonylpyrimidine-5-carboxylic acid (PubChem CID 18452757) has the molecular formula C6H6N2O4S and a molecular weight of 202.19 g/mol. Its IUPAC name is 2-methylsulfonylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfonylpyrimidine-5-carboxylic acid
PubChem CID18452757
Molecular FormulaC6H6N2O4S
Molecular Weight202.19 g/mol
Exact Mass202.00
IUPAC Name2-methylsulfonylpyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)c1ncc(C(=O)O)cn1
InChIInChI=1S/C6H6N2O4S/c1-13(11,12)6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKeyLNADHOIWAYQWPG-UHFFFAOYSA-N
XLogP-0.42
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-methylsulfonylpyrimidine-5-carboxylic acid (CID 18452757) is 2-methylsulfonylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfonylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methylsulfonylpyrimidine-5-carboxylic acid is CS(=O)(=O)c1ncc(C(=O)O)cn1.
What is the InChIKey of 2-methylsulfonylpyrimidine-5-carboxylic acid?
The InChIKey is LNADHOIWAYQWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4S/c1-13(11,12)6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10).
What are the key properties of 2-methylsulfonylpyrimidine-5-carboxylic acid?
2-methylsulfonylpyrimidine-5-carboxylic acid has a molecular weight of 202.19 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 18452757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).