4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid

C14H10F3NO6S — CID 23436366

IUPAC4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid
SMILESO=C(O)c1ccc(COc2cccnc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H10F3NO6S/c15-14(16,17)25(21,22)24-12-6-9(3-4-11(12)13(19)20)8-23-10-2-1-5-18-7-10/h1-7H,8H2,(H,19,20)
InChIKeyZQAYPPKQZNHHPY-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.59
Rot. Bonds6

About 4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid

4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 23436366) has the molecular formula C14H10F3NO6S and a molecular weight of 377.30 g/mol. Its IUPAC name is 4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID23436366
Molecular FormulaC14H10F3NO6S
Molecular Weight377.30 g/mol
Exact Mass377.02
IUPAC Name4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid
SMILESO=C(O)c1ccc(COc2cccnc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H10F3NO6S/c15-14(16,17)25(21,22)24-12-6-9(3-4-11(12)13(19)20)8-23-10-2-1-5-18-7-10/h1-7H,8H2,(H,19,20)
InChIKeyZQAYPPKQZNHHPY-UHFFFAOYSA-N
XLogP2.59
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid (CID 23436366) is 4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid is O=C(O)c1ccc(COc2cccnc2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is ZQAYPPKQZNHHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO6S/c15-14(16,17)25(21,22)24-12-6-9(3-4-11(12)13(19)20)8-23-10-2-1-5-18-7-10/h1-7H,8H2,(H,19,20).
What are the key properties of 4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid?
4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 377.30 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 23436366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).