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

C13H9F3O4S — CID 3243251

IUPAC5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H9F3O4S/c14-13(15,16)8-2-1-3-10(6-8)21(19)7-9-4-5-11(20-9)12(17)18/h1-6H,7H2,(H,17,18)
InChIKeyIYSAIZCQEHKFBT-UHFFFAOYSA-N
MW318.27 g/mol
LogP3.30
Rot. Bonds4

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

5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid (PubChem CID 3243251) has the molecular formula C13H9F3O4S and a molecular weight of 318.27 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid
PubChem CID3243251
Molecular FormulaC13H9F3O4S
Molecular Weight318.27 g/mol
Exact Mass318.02
IUPAC Name5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H9F3O4S/c14-13(15,16)8-2-1-3-10(6-8)21(19)7-9-4-5-11(20-9)12(17)18/h1-6H,7H2,(H,17,18)
InChIKeyIYSAIZCQEHKFBT-UHFFFAOYSA-N
XLogP3.30
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid (CID 3243251) is 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CS(=O)c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is IYSAIZCQEHKFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O4S/c14-13(15,16)8-2-1-3-10(6-8)21(19)7-9-4-5-11(20-9)12(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid?
5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 318.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 3243251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).