5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid

C12H8F3NO5S — CID 2821399

IUPAC5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C12H8F3NO5S/c13-12(14,15)7-1-4-10(16-5-7)22(19,20)6-8-2-3-9(21-8)11(17)18/h1-5H,6H2,(H,17,18)
InChIKeyJWSXMNHEQMQNQC-UHFFFAOYSA-N
MW335.26 g/mol
LogP2.37
Rot. Bonds4

About 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid

5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid (PubChem CID 2821399) has the molecular formula C12H8F3NO5S and a molecular weight of 335.26 g/mol. Its IUPAC name is 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid
PubChem CID2821399
Molecular FormulaC12H8F3NO5S
Molecular Weight335.26 g/mol
Exact Mass335.01
IUPAC Name5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C12H8F3NO5S/c13-12(14,15)7-1-4-10(16-5-7)22(19,20)6-8-2-3-9(21-8)11(17)18/h1-5H,6H2,(H,17,18)
InChIKeyJWSXMNHEQMQNQC-UHFFFAOYSA-N
XLogP2.37
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid (CID 2821399) is 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)o1.
What is the InChIKey of 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid?
The InChIKey is JWSXMNHEQMQNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO5S/c13-12(14,15)7-1-4-10(16-5-7)22(19,20)6-8-2-3-9(21-8)11(17)18/h1-5H,6H2,(H,17,18).
What are the key properties of 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid?
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid has a molecular weight of 335.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 2821399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).