[2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate

C10H11F3O4S — CID 102621545

IUPAC[2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate
SMILESCOCc1ccccc1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F3O4S/c1-16-6-8-4-2-3-5-9(8)7-17-18(14,15)10(11,12)13/h2-5H,6-7H2,1H3
InChIKeyIAHLSSVGJOFRCE-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.20
Rot. Bonds5

About [2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate

[2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate (PubChem CID 102621545) has the molecular formula C10H11F3O4S and a molecular weight of 284.25 g/mol. Its IUPAC name is [2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate
PubChem CID102621545
Molecular FormulaC10H11F3O4S
Molecular Weight284.25 g/mol
Exact Mass284.03
IUPAC Name[2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate
SMILESCOCc1ccccc1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F3O4S/c1-16-6-8-4-2-3-5-9(8)7-17-18(14,15)10(11,12)13/h2-5H,6-7H2,1H3
InChIKeyIAHLSSVGJOFRCE-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.20
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 [2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate?
The IUPAC name of [2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate (CID 102621545) is [2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate?
The canonical SMILES for [2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate is COCc1ccccc1COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate?
The InChIKey is IAHLSSVGJOFRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O4S/c1-16-6-8-4-2-3-5-9(8)7-17-18(14,15)10(11,12)13/h2-5H,6-7H2,1H3.
What are the key properties of [2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate?
[2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate has a molecular weight of 284.25 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 102621545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).