3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid

C12H11F3O6S — CID 57203580

IUPAC3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1
InChIInChI=1S/C12H11F3O6S/c1-7(4-11(17)18)8-2-3-10(9(5-8)6-16)21-22(19,20)12(13,14)15/h2-3,5-7H,4H2,1H3,(H,17,18)
InChIKeyYHXDKJFRYJKMHD-UHFFFAOYSA-N
MW340.28 g/mol
LogP2.31
Rot. Bonds6

About 3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid

3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid (PubChem CID 57203580) has the molecular formula C12H11F3O6S and a molecular weight of 340.28 g/mol. Its IUPAC name is 3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid
PubChem CID57203580
Molecular FormulaC12H11F3O6S
Molecular Weight340.28 g/mol
Exact Mass340.02
IUPAC Name3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1
InChIInChI=1S/C12H11F3O6S/c1-7(4-11(17)18)8-2-3-10(9(5-8)6-16)21-22(19,20)12(13,14)15/h2-3,5-7H,4H2,1H3,(H,17,18)
InChIKeyYHXDKJFRYJKMHD-UHFFFAOYSA-N
XLogP2.31
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid?
The IUPAC name of 3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid (CID 57203580) is 3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid.
What is the SMILES notation for 3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid?
The canonical SMILES for 3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid is CC(CC(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1.
What is the InChIKey of 3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid?
The InChIKey is YHXDKJFRYJKMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O6S/c1-7(4-11(17)18)8-2-3-10(9(5-8)6-16)21-22(19,20)12(13,14)15/h2-3,5-7H,4H2,1H3,(H,17,18).
What are the key properties of 3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid?
3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid has a molecular weight of 340.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid is sourced from PubChem (CID 57203580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).