(1-deuterio-2-methoxyethyl) trifluoromethanesulfonate

C4H7F3O4S — CID 87757423

IUPAC(1-deuterio-2-methoxyethyl) trifluoromethanesulfonate
SMILES[2H]C(COC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O4S/c1-10-2-3-11-12(8,9)4(5,6)7/h2-3H2,1H3/i3D
InChIKeyXCVDRKJGVQKLMR-WFVSFCRTSA-N
MW209.16 g/mol
LogP0.50
Rot. Bonds4

About (1-deuterio-2-methoxyethyl) trifluoromethanesulfonate

(1-deuterio-2-methoxyethyl) trifluoromethanesulfonate (PubChem CID 87757423) has the molecular formula C4H7F3O4S and a molecular weight of 209.16 g/mol. Its IUPAC name is (1-deuterio-2-methoxyethyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-deuterio-2-methoxyethyl) trifluoromethanesulfonate
PubChem CID87757423
Molecular FormulaC4H7F3O4S
Molecular Weight209.16 g/mol
Exact Mass209.01
IUPAC Name(1-deuterio-2-methoxyethyl) trifluoromethanesulfonate
SMILES[2H]C(COC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O4S/c1-10-2-3-11-12(8,9)4(5,6)7/h2-3H2,1H3/i3D
InChIKeyXCVDRKJGVQKLMR-WFVSFCRTSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 50.50
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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Frequently Asked Questions

What is the IUPAC name of (1-deuterio-2-methoxyethyl) trifluoromethanesulfonate?
The IUPAC name of (1-deuterio-2-methoxyethyl) trifluoromethanesulfonate (CID 87757423) is (1-deuterio-2-methoxyethyl) trifluoromethanesulfonate.
What is the SMILES notation for (1-deuterio-2-methoxyethyl) trifluoromethanesulfonate?
The canonical SMILES for (1-deuterio-2-methoxyethyl) trifluoromethanesulfonate is [2H]C(COC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-deuterio-2-methoxyethyl) trifluoromethanesulfonate?
The InChIKey is XCVDRKJGVQKLMR-WFVSFCRTSA-N. The full InChI is InChI=1S/C4H7F3O4S/c1-10-2-3-11-12(8,9)4(5,6)7/h2-3H2,1H3/i3D.
What are the key properties of (1-deuterio-2-methoxyethyl) trifluoromethanesulfonate?
(1-deuterio-2-methoxyethyl) trifluoromethanesulfonate has a molecular weight of 209.16 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-deuterio-2-methoxyethyl) trifluoromethanesulfonate is sourced from PubChem (CID 87757423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).