2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid

C7H9NO5S — CID 164907526

IUPAC2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(c1ncc(C(=O)O)o1)S(C)(=O)=O
InChIInChI=1S/C7H9NO5S/c1-4(14(2,11)12)6-8-3-5(13-6)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeyUCTYXHPFJKCDPV-UHFFFAOYSA-N
MW219.22 g/mol
LogP0.48
Rot. Bonds3

About 2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid

2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 164907526) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is 2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID164907526
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Name2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(c1ncc(C(=O)O)o1)S(C)(=O)=O
InChIInChI=1S/C7H9NO5S/c1-4(14(2,11)12)6-8-3-5(13-6)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeyUCTYXHPFJKCDPV-UHFFFAOYSA-N
XLogP0.48
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid (CID 164907526) is 2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid is CC(c1ncc(C(=O)O)o1)S(C)(=O)=O.
What is the InChIKey of 2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is UCTYXHPFJKCDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S/c1-4(14(2,11)12)6-8-3-5(13-6)7(9)10/h3-4H,1-2H3,(H,9,10).
What are the key properties of 2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid?
2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 219.22 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 164907526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).