(3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate

C11H13F3O5S — CID 137496337

IUPAC(3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate
SMILESCOc1c(C)cc(OS(=O)(=O)C(F)(F)F)c(C)c1OC
InChIInChI=1S/C11H13F3O5S/c1-6-5-8(19-20(15,16)11(12,13)14)7(2)10(18-4)9(6)17-3/h5H,1-4H3
InChIKeyUSPAFLPNWNCWLI-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.55
Rot. Bonds4

About (3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate

(3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate (PubChem CID 137496337) has the molecular formula C11H13F3O5S and a molecular weight of 314.28 g/mol. Its IUPAC name is (3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate
PubChem CID137496337
Molecular FormulaC11H13F3O5S
Molecular Weight314.28 g/mol
Exact Mass314.04
IUPAC Name(3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate
SMILESCOc1c(C)cc(OS(=O)(=O)C(F)(F)F)c(C)c1OC
InChIInChI=1S/C11H13F3O5S/c1-6-5-8(19-20(15,16)11(12,13)14)7(2)10(18-4)9(6)17-3/h5H,1-4H3
InChIKeyUSPAFLPNWNCWLI-UHFFFAOYSA-N
XLogP2.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate (CID 137496337) is (3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate is COc1c(C)cc(OS(=O)(=O)C(F)(F)F)c(C)c1OC.
What is the InChIKey of (3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate?
The InChIKey is USPAFLPNWNCWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O5S/c1-6-5-8(19-20(15,16)11(12,13)14)7(2)10(18-4)9(6)17-3/h5H,1-4H3.
What are the key properties of (3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate?
(3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate has a molecular weight of 314.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 137496337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).