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

C11H12ClF3O6S — CID 14522025

IUPAC[3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate
SMILESCOCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(OC)c1Cl
InChIInChI=1S/C11H12ClF3O6S/c1-18-5-6-4-7(19-2)9(10(20-3)8(6)12)21-22(16,17)11(13,14)15/h4H,5H2,1-3H3
InChIKeyOQPVCVMRCXDEDL-UHFFFAOYSA-N
MW364.73 g/mol
LogP2.73
Rot. Bonds6

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

[3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate (PubChem CID 14522025) has the molecular formula C11H12ClF3O6S and a molecular weight of 364.73 g/mol. Its IUPAC name is [3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate
PubChem CID14522025
Molecular FormulaC11H12ClF3O6S
Molecular Weight364.73 g/mol
Exact Mass364.00
IUPAC Name[3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate
SMILESCOCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(OC)c1Cl
InChIInChI=1S/C11H12ClF3O6S/c1-18-5-6-4-7(19-2)9(10(20-3)8(6)12)21-22(16,17)11(13,14)15/h4H,5H2,1-3H3
InChIKeyOQPVCVMRCXDEDL-UHFFFAOYSA-N
XLogP2.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.73
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] 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-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate (CID 14522025) is [3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate is COCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(OC)c1Cl.
What is the InChIKey of [3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is OQPVCVMRCXDEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O6S/c1-18-5-6-4-7(19-2)9(10(20-3)8(6)12)21-22(16,17)11(13,14)15/h4H,5H2,1-3H3.
What are the key properties of [3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate?
[3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 364.73 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 14522025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).