(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate

C10H11F3O4S — CID 86674164

IUPAC(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(C)c(OS(=O)(=O)C(F)(F)F)c1C
InChIInChI=1S/C10H11F3O4S/c1-6-4-5-8(16-3)7(2)9(6)17-18(14,15)10(11,12)13/h4-5H,1-3H3
InChIKeyUBBOIJRSLJZFPA-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.54
Rot. Bonds3

About (3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate

(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate (PubChem CID 86674164) has the molecular formula C10H11F3O4S and a molecular weight of 284.25 g/mol. Its IUPAC name is (3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
PubChem CID86674164
Molecular FormulaC10H11F3O4S
Molecular Weight284.25 g/mol
Exact Mass284.03
IUPAC Name(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(C)c(OS(=O)(=O)C(F)(F)F)c1C
InChIInChI=1S/C10H11F3O4S/c1-6-4-5-8(16-3)7(2)9(6)17-18(14,15)10(11,12)13/h4-5H,1-3H3
InChIKeyUBBOIJRSLJZFPA-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.54
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 (3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate (CID 86674164) is (3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate is COc1ccc(C)c(OS(=O)(=O)C(F)(F)F)c1C.
What is the InChIKey of (3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate?
The InChIKey is UBBOIJRSLJZFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O4S/c1-6-4-5-8(16-3)7(2)9(6)17-18(14,15)10(11,12)13/h4-5H,1-3H3.
What are the key properties of (3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate?
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate has a molecular weight of 284.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 86674164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).