(4-methoxyphenyl)methyl trifluoromethanesulfonate

C9H9F3O4S — CID 22244911

IUPAC(4-methoxyphenyl)methyl trifluoromethanesulfonate
SMILESCOc1ccc(COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O4S/c1-15-8-4-2-7(3-5-8)6-16-17(13,14)9(10,11)12/h2-5H,6H2,1H3
InChIKeyAWOYTPQDMZVUFD-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.06
Rot. Bonds4

About (4-methoxyphenyl)methyl trifluoromethanesulfonate

(4-methoxyphenyl)methyl trifluoromethanesulfonate (PubChem CID 22244911) has the molecular formula C9H9F3O4S and a molecular weight of 270.23 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl trifluoromethanesulfonate
PubChem CID22244911
Molecular FormulaC9H9F3O4S
Molecular Weight270.23 g/mol
Exact Mass270.02
IUPAC Name(4-methoxyphenyl)methyl trifluoromethanesulfonate
SMILESCOc1ccc(COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O4S/c1-15-8-4-2-7(3-5-8)6-16-17(13,14)9(10,11)12/h2-5H,6H2,1H3
InChIKeyAWOYTPQDMZVUFD-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.06
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)methyl trifluoromethanesulfonate?
The IUPAC name of (4-methoxyphenyl)methyl trifluoromethanesulfonate (CID 22244911) is (4-methoxyphenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxyphenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (4-methoxyphenyl)methyl trifluoromethanesulfonate is COc1ccc(COS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl trifluoromethanesulfonate?
The InChIKey is AWOYTPQDMZVUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S/c1-15-8-4-2-7(3-5-8)6-16-17(13,14)9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl trifluoromethanesulfonate?
(4-methoxyphenyl)methyl trifluoromethanesulfonate has a molecular weight of 270.23 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 22244911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).