[2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate

C12H15F3O6S2 — CID 14522027

IUPAC[2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate
SMILESCOCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(OC)c1SC
InChIInChI=1S/C12H15F3O6S2/c1-18-6-7-5-8(19-2)9(10(20-3)11(7)22-4)21-23(16,17)12(13,14)15/h5H,6H2,1-4H3
InChIKeyIPXMMPPOYFUXIF-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.80
Rot. Bonds7

About [2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate

[2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate (PubChem CID 14522027) has the molecular formula C12H15F3O6S2 and a molecular weight of 376.37 g/mol. Its IUPAC name is [2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate
PubChem CID14522027
Molecular FormulaC12H15F3O6S2
Molecular Weight376.37 g/mol
Exact Mass376.03
IUPAC Name[2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate
SMILESCOCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(OC)c1SC
InChIInChI=1S/C12H15F3O6S2/c1-18-6-7-5-8(19-2)9(10(20-3)11(7)22-4)21-23(16,17)12(13,14)15/h5H,6H2,1-4H3
InChIKeyIPXMMPPOYFUXIF-UHFFFAOYSA-N
XLogP2.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] 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 [2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate (CID 14522027) is [2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate is COCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(OC)c1SC.
What is the InChIKey of [2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate?
The InChIKey is IPXMMPPOYFUXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O6S2/c1-18-6-7-5-8(19-2)9(10(20-3)11(7)22-4)21-23(16,17)12(13,14)15/h5H,6H2,1-4H3.
What are the key properties of [2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate?
[2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate has a molecular weight of 376.37 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 14522027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).