morpholin-4-ium;trifluoromethanesulfonate

C5H10F3NO4S — CID 2778513

IUPACmorpholin-4-ium;trifluoromethanesulfonate
SMILESC1COCC[NH2+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H9NO.CHF3O3S/c1-3-6-4-2-5-1;2-1(3,4)8(5,6)7/h5H,1-4H2;(H,5,6,7)
InChIKeyOVXDLDSWRLLUJT-UHFFFAOYSA-N
MW237.20 g/mol
LogP-1.37
Rot. Bonds

About morpholin-4-ium;trifluoromethanesulfonate

morpholin-4-ium;trifluoromethanesulfonate (PubChem CID 2778513) has the molecular formula C5H10F3NO4S and a molecular weight of 237.20 g/mol. Its IUPAC name is morpholin-4-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemorpholin-4-ium;trifluoromethanesulfonate
PubChem CID2778513
Molecular FormulaC5H10F3NO4S
Molecular Weight237.20 g/mol
Exact Mass237.03
IUPAC Namemorpholin-4-ium;trifluoromethanesulfonate
SMILESC1COCC[NH2+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H9NO.CHF3O3S/c1-3-6-4-2-5-1;2-1(3,4)8(5,6)7/h5H,1-4H2;(H,5,6,7)
InChIKeyOVXDLDSWRLLUJT-UHFFFAOYSA-N
XLogP-1.37
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-ium;trifluoromethanesulfonate?
The IUPAC name of morpholin-4-ium;trifluoromethanesulfonate (CID 2778513) is morpholin-4-ium;trifluoromethanesulfonate.
What is the SMILES notation for morpholin-4-ium;trifluoromethanesulfonate?
The canonical SMILES for morpholin-4-ium;trifluoromethanesulfonate is C1COCC[NH2+]1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of morpholin-4-ium;trifluoromethanesulfonate?
The InChIKey is OVXDLDSWRLLUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.CHF3O3S/c1-3-6-4-2-5-1;2-1(3,4)8(5,6)7/h5H,1-4H2;(H,5,6,7).
What are the key properties of morpholin-4-ium;trifluoromethanesulfonate?
morpholin-4-ium;trifluoromethanesulfonate has a molecular weight of 237.20 g/mol, XLogP of -1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-ium;trifluoromethanesulfonate is sourced from PubChem (CID 2778513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).