[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate

C11H8F3N3O3S — CID 154673543

IUPAC[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate
SMILESO=S(=O)([O-])C[n+]1ccc(-c2ccnc(C(F)(F)F)n2)cc1
InChIInChI=1S/C11H8F3N3O3S/c12-11(13,14)10-15-4-1-9(16-10)8-2-5-17(6-3-8)7-21(18,19)20/h1-6H,7H2
InChIKeyRKASOYGHDOTYOL-UHFFFAOYSA-N
MW319.26 g/mol
LogP0.95
Rot. Bonds3

About [4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate

[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate (PubChem CID 154673543) has the molecular formula C11H8F3N3O3S and a molecular weight of 319.26 g/mol. Its IUPAC name is [4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate.

Molecular Properties

Compound Name[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate
PubChem CID154673543
Molecular FormulaC11H8F3N3O3S
Molecular Weight319.26 g/mol
Exact Mass319.02
IUPAC Name[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate
SMILESO=S(=O)([O-])C[n+]1ccc(-c2ccnc(C(F)(F)F)n2)cc1
InChIInChI=1S/C11H8F3N3O3S/c12-11(13,14)10-15-4-1-9(16-10)8-2-5-17(6-3-8)7-21(18,19)20/h1-6H,7H2
InChIKeyRKASOYGHDOTYOL-UHFFFAOYSA-N
XLogP0.95
TPSA86.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate?
The IUPAC name of [4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate (CID 154673543) is [4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate.
What is the SMILES notation for [4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate?
The canonical SMILES for [4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate is O=S(=O)([O-])C[n+]1ccc(-c2ccnc(C(F)(F)F)n2)cc1.
What is the InChIKey of [4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate?
The InChIKey is RKASOYGHDOTYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3S/c12-11(13,14)10-15-4-1-9(16-10)8-2-5-17(6-3-8)7-21(18,19)20/h1-6H,7H2.
What are the key properties of [4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate?
[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate has a molecular weight of 319.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridin-1-ium-1-yl]methanesulfonate is sourced from PubChem (CID 154673543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).