5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid

C11H7F2NO5S — CID 61397491

IUPAC5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CS(=O)(=O)c2ccc(F)c(F)c2)on1
InChIInChI=1S/C11H7F2NO5S/c12-8-2-1-7(4-9(8)13)20(17,18)5-6-3-10(11(15)16)14-19-6/h1-4H,5H2,(H,15,16)
InChIKeyNSEMGHXUSORGFN-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.62
Rot. Bonds4

About 5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid

5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397491) has the molecular formula C11H7F2NO5S and a molecular weight of 303.24 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397491
Molecular FormulaC11H7F2NO5S
Molecular Weight303.24 g/mol
Exact Mass303.00
IUPAC Name5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CS(=O)(=O)c2ccc(F)c(F)c2)on1
InChIInChI=1S/C11H7F2NO5S/c12-8-2-1-7(4-9(8)13)20(17,18)5-6-3-10(11(15)16)14-19-6/h1-4H,5H2,(H,15,16)
InChIKeyNSEMGHXUSORGFN-UHFFFAOYSA-N
XLogP1.62
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid (CID 61397491) is 5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CS(=O)(=O)c2ccc(F)c(F)c2)on1.
What is the InChIKey of 5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is NSEMGHXUSORGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO5S/c12-8-2-1-7(4-9(8)13)20(17,18)5-6-3-10(11(15)16)14-19-6/h1-4H,5H2,(H,15,16).
What are the key properties of 5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).