3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid

C10H10F3NO5S — CID 87601612

IUPAC3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid
SMILESCc1nc(CCC(=O)O)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO5S/c1-6-8(19-20(17,18)10(11,12)13)4-2-7(14-6)3-5-9(15)16/h2,4H,3,5H2,1H3,(H,15,16)
InChIKeyRAEGNOHGABMTSG-UHFFFAOYSA-N
MW313.25 g/mol
LogP1.64
Rot. Bonds5

About 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid

3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid (PubChem CID 87601612) has the molecular formula C10H10F3NO5S and a molecular weight of 313.25 g/mol. Its IUPAC name is 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid
PubChem CID87601612
Molecular FormulaC10H10F3NO5S
Molecular Weight313.25 g/mol
Exact Mass313.02
IUPAC Name3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid
SMILESCc1nc(CCC(=O)O)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO5S/c1-6-8(19-20(17,18)10(11,12)13)4-2-7(14-6)3-5-9(15)16/h2,4H,3,5H2,1H3,(H,15,16)
InChIKeyRAEGNOHGABMTSG-UHFFFAOYSA-N
XLogP1.64
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid (CID 87601612) is 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid is Cc1nc(CCC(=O)O)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid?
The InChIKey is RAEGNOHGABMTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO5S/c1-6-8(19-20(17,18)10(11,12)13)4-2-7(14-6)3-5-9(15)16/h2,4H,3,5H2,1H3,(H,15,16).
What are the key properties of 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid?
3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid has a molecular weight of 313.25 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 87601612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).