5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid

C11H9NO5S — CID 80502864

IUPAC5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2oncc2C(=O)O)cc1
InChIInChI=1S/C11H9NO5S/c1-18(15,16)8-4-2-7(3-5-8)10-9(11(13)14)6-12-17-10/h2-6H,1H3,(H,13,14)
InChIKeyFBQWKONPXILIIE-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.44
Rot. Bonds3

About 5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid

5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 80502864) has the molecular formula C11H9NO5S and a molecular weight of 267.26 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID80502864
Molecular FormulaC11H9NO5S
Molecular Weight267.26 g/mol
Exact Mass267.02
IUPAC Name5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2oncc2C(=O)O)cc1
InChIInChI=1S/C11H9NO5S/c1-18(15,16)8-4-2-7(3-5-8)10-9(11(13)14)6-12-17-10/h2-6H,1H3,(H,13,14)
InChIKeyFBQWKONPXILIIE-UHFFFAOYSA-N
XLogP1.44
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid (CID 80502864) is 5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid is CS(=O)(=O)c1ccc(-c2oncc2C(=O)O)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is FBQWKONPXILIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5S/c1-18(15,16)8-4-2-7(3-5-8)10-9(11(13)14)6-12-17-10/h2-6H,1H3,(H,13,14).
What are the key properties of 5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid?
5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 267.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 80502864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).