(4-morpholin-4-ylphenyl) trifluoromethanesulfonate

C11H12F3NO4S — CID 11404136

IUPAC(4-morpholin-4-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)20(16,17)19-10-3-1-9(2-4-10)15-5-7-18-8-6-15/h1-4H,5-8H2
InChIKeyWHMDSINNSRAFCW-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.75
Rot. Bonds3

About (4-morpholin-4-ylphenyl) trifluoromethanesulfonate

(4-morpholin-4-ylphenyl) trifluoromethanesulfonate (PubChem CID 11404136) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is (4-morpholin-4-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-morpholin-4-ylphenyl) trifluoromethanesulfonate
PubChem CID11404136
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name(4-morpholin-4-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)20(16,17)19-10-3-1-9(2-4-10)15-5-7-18-8-6-15/h1-4H,5-8H2
InChIKeyWHMDSINNSRAFCW-UHFFFAOYSA-N
XLogP1.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.75
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

4-Morpholinophenol
CID 80510
[4-(4-Propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
CID 57387557
4-(4-Methoxyphenyl)morpholine
CID 389874
4-(Dimethylamino)phenyl nonafluorobutane-1-sulfonate
CID 102108151
3-Morpholino-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 132837167
[2-[Oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate
CID 135073754
(4-Methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate
CID 162413627
Methanesulfonic acid, trifluoro-, 4-(dimethylamino)phenyl ester
CID 12141393
3-Morpholin-4-ylphenyl trifluoromethanesulfonate
CID 17982677
2-Morpholin-4-ylphenyl trifluoromethanesulfonate
CID 17982864
1-(Methylsulfonyl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine
CID 21068624
1-(Methylsulfonyl)-4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazine
CID 21931211

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-morpholin-4-ylphenyl) trifluoromethanesulfonate (CID 11404136) is (4-morpholin-4-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-morpholin-4-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-morpholin-4-ylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(N2CCOCC2)cc1)C(F)(F)F.
What is the InChIKey of (4-morpholin-4-ylphenyl) trifluoromethanesulfonate?
The InChIKey is WHMDSINNSRAFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c12-11(13,14)20(16,17)19-10-3-1-9(2-4-10)15-5-7-18-8-6-15/h1-4H,5-8H2.
What are the key properties of (4-morpholin-4-ylphenyl) trifluoromethanesulfonate?
(4-morpholin-4-ylphenyl) trifluoromethanesulfonate has a molecular weight of 311.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11404136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).