5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid

C13H9F3O5S — CID 3243684

IUPAC5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H9F3O5S/c14-13(15,16)8-2-1-3-10(6-8)22(19,20)7-9-4-5-11(21-9)12(17)18/h1-6H,7H2,(H,17,18)
InChIKeyCZASMHQTKYIEIG-UHFFFAOYSA-N
MW334.27 g/mol
LogP2.97
Rot. Bonds4

About 5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid

5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid (PubChem CID 3243684) has the molecular formula C13H9F3O5S and a molecular weight of 334.27 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid
PubChem CID3243684
Molecular FormulaC13H9F3O5S
Molecular Weight334.27 g/mol
Exact Mass334.01
IUPAC Name5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H9F3O5S/c14-13(15,16)8-2-1-3-10(6-8)22(19,20)7-9-4-5-11(21-9)12(17)18/h1-6H,7H2,(H,17,18)
InChIKeyCZASMHQTKYIEIG-UHFFFAOYSA-N
XLogP2.97
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4642000
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CID 4181577
CID 4181577
CID 3242758
CID 3242758
CID 3244640
CID 3244640
CID 9550401
CID 9550401
CID 3238793
CID 3238793
CID 3241507
CID 3241507
CID 3243251
CID 3243251
CID 3245075
CID 3245075

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid (CID 3243684) is 5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid?
The InChIKey is CZASMHQTKYIEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O5S/c14-13(15,16)8-2-1-3-10(6-8)22(19,20)7-9-4-5-11(21-9)12(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid?
5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid has a molecular weight of 334.27 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 3243684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).