[4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate

C7H3F6NO3S — CID 139986270

IUPAC[4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cnccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H3F6NO3S/c8-6(9,10)4-1-2-14-3-5(4)17-18(15,16)7(11,12)13/h1-3H
InChIKeyRYKUPRKYCGXSHJ-UHFFFAOYSA-N
MW295.16 g/mol
LogP2.33
Rot. Bonds2

About [4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate

[4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 139986270) has the molecular formula C7H3F6NO3S and a molecular weight of 295.16 g/mol. Its IUPAC name is [4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate
PubChem CID139986270
Molecular FormulaC7H3F6NO3S
Molecular Weight295.16 g/mol
Exact Mass294.97
IUPAC Name[4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cnccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H3F6NO3S/c8-6(9,10)4-1-2-14-3-5(4)17-18(15,16)7(11,12)13/h1-3H
InChIKeyRYKUPRKYCGXSHJ-UHFFFAOYSA-N
XLogP2.33
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate
CID 139986370
(4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 139986386
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
[3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate
CID 139986439
isoquinolin-5-yl trifluoromethanesulfonate
CID 15171927
4-(trifluoromethyl)pyridin-3-ol
CID 25210497
bis[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 151901684
N-[dimethyl(oxo)-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 59882075
3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine
CID 121418428
ethane;1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 142909767
2-methyl-2-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid
CID 115008846
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate (CID 139986270) is [4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1cnccc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is RYKUPRKYCGXSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F6NO3S/c8-6(9,10)4-1-2-14-3-5(4)17-18(15,16)7(11,12)13/h1-3H.
What are the key properties of [4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate?
[4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 295.16 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 139986270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).