Methoxy trifluoromethanesulfonate

C₂H₃F₃O₄S — CID 87224753

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 Name: Methoxy trifluoromethanesulfonate
• PubChem CID: 87224753
• Molecular Formula: C₂H₃F₃O₄S
• Molecular Weight: 180.10 g/mol
• Exact Mass: 179.97
• IUPAC Name: methoxy trifluoromethanesulfonate
• SMILES: COOS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C2H3F3O4S/c1-8-9-10(6,7)2(3,4)5/h1H3
• InChIKey: BVXGYARLPGXYKC-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	180.10
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

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).

Sources

• PubChem CID 87224753 — identifiers, structure, computed properties (public domain)

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