methoxy trifluoromethanesulfonate

C2H3F3O4S — CID 87224753

IUPACmethoxy trifluoromethanesulfonate
SMILESCOOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C2H3F3O4S/c1-8-9-10(6,7)2(3,4)5/h1H3
InChIKeyBVXGYARLPGXYKC-UHFFFAOYSA-N
MW180.10 g/mol
LogP0.41
Rot. Bonds2

About methoxy trifluoromethanesulfonate

methoxy trifluoromethanesulfonate (PubChem CID 87224753) has the molecular formula C2H3F3O4S and a molecular weight of 180.10 g/mol. Its IUPAC name is methoxy trifluoromethanesulfonate.

Molecular Properties

Compound Namemethoxy trifluoromethanesulfonate
PubChem CID87224753
Molecular FormulaC2H3F3O4S
Molecular Weight180.10 g/mol
Exact Mass179.97
IUPAC Namemethoxy trifluoromethanesulfonate
SMILESCOOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C2H3F3O4S/c1-8-9-10(6,7)2(3,4)5/h1H3
InChIKeyBVXGYARLPGXYKC-UHFFFAOYSA-N
XLogP0.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.10
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxy trifluoromethanesulfonate?
The IUPAC name of methoxy trifluoromethanesulfonate (CID 87224753) is methoxy trifluoromethanesulfonate.
What is the SMILES notation for methoxy trifluoromethanesulfonate?
The canonical SMILES for methoxy trifluoromethanesulfonate is COOS(=O)(=O)C(F)(F)F.
What is the InChIKey of methoxy trifluoromethanesulfonate?
The InChIKey is BVXGYARLPGXYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3F3O4S/c1-8-9-10(6,7)2(3,4)5/h1H3.
What are the key properties of methoxy trifluoromethanesulfonate?
methoxy trifluoromethanesulfonate has a molecular weight of 180.10 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy trifluoromethanesulfonate is sourced from PubChem (CID 87224753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).