(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate

C11H7F3N2O3S — CID 54523576

IUPAC(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ncccn1)C(F)(F)F
InChIInChI=1S/C11H7F3N2O3S/c12-11(13,14)20(17,18)19-9-5-2-1-4-8(9)10-15-6-3-7-16-10/h1-7H
InChIKeyYRNWDAZIDDXGBD-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.37
Rot. Bonds3

About (2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate

(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate (PubChem CID 54523576) has the molecular formula C11H7F3N2O3S and a molecular weight of 304.25 g/mol. Its IUPAC name is (2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
PubChem CID54523576
Molecular FormulaC11H7F3N2O3S
Molecular Weight304.25 g/mol
Exact Mass304.01
IUPAC Name(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ncccn1)C(F)(F)F
InChIInChI=1S/C11H7F3N2O3S/c12-11(13,14)20(17,18)19-9-5-2-1-4-8(9)10-15-6-3-7-16-10/h1-7H
InChIKeyYRNWDAZIDDXGBD-UHFFFAOYSA-N
XLogP2.37
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
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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Related Compounds

(2-quinolin-8-ylphenyl) trifluoromethanesulfonate
CID 87290128
(2-chloro-3-pyridinyl) trifluoromethanesulfonate
CID 10967281
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
CID 11995483
2-[2-(2-pyrimidin-2-ylphenoxy)phenyl]pyrimidine
CID 19708402
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate
CID 166760719
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
[2-(2-naphthalen-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 132606707
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871

Frequently Asked Questions

What is the IUPAC name of (2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate (CID 54523576) is (2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1-c1ncccn1)C(F)(F)F.
What is the InChIKey of (2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate?
The InChIKey is YRNWDAZIDDXGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3S/c12-11(13,14)20(17,18)19-9-5-2-1-4-8(9)10-15-6-3-7-16-10/h1-7H.
What are the key properties of (2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate?
(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate has a molecular weight of 304.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 54523576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).