(4-methoxyphenyl) trifluoromethanesulfonate

C8H7F3O4S — CID 579337

IUPAC(4-methoxyphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O4S/c1-14-6-2-4-7(5-3-6)15-16(12,13)8(9,10)11/h2-5H,1H3
InChIKeyXSTNIRWDULKNJE-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.92
Rot. Bonds3

About (4-methoxyphenyl) trifluoromethanesulfonate

(4-methoxyphenyl) trifluoromethanesulfonate (PubChem CID 579337) has the molecular formula C8H7F3O4S and a molecular weight of 256.20 g/mol. Its IUPAC name is (4-methoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) trifluoromethanesulfonate
PubChem CID579337
Molecular FormulaC8H7F3O4S
Molecular Weight256.20 g/mol
Exact Mass256.00
IUPAC Name(4-methoxyphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O4S/c1-14-6-2-4-7(5-3-6)15-16(12,13)8(9,10)11/h2-5H,1H3
InChIKeyXSTNIRWDULKNJE-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.92
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 (4-methoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-methoxyphenyl) trifluoromethanesulfonate (CID 579337) is (4-methoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-methoxyphenyl) trifluoromethanesulfonate is COc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl) trifluoromethanesulfonate?
The InChIKey is XSTNIRWDULKNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O4S/c1-14-6-2-4-7(5-3-6)15-16(12,13)8(9,10)11/h2-5H,1H3.
What are the key properties of (4-methoxyphenyl) trifluoromethanesulfonate?
(4-methoxyphenyl) trifluoromethanesulfonate has a molecular weight of 256.20 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 579337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).