dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate

C13H13F3O9S — CID 11974867

IUPACdimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1c(OC)cc(OC)c(C(=O)OC)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H13F3O9S/c1-21-6-5-7(22-2)9(12(18)24-4)10(8(6)11(17)23-3)25-26(19,20)13(14,15)16/h5H,1-4H3
InChIKeySLSQOWUCBILDQR-UHFFFAOYSA-N
MW402.30 g/mol
LogP1.51
Rot. Bonds6

About dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate

dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate (PubChem CID 11974867) has the molecular formula C13H13F3O9S and a molecular weight of 402.30 g/mol. Its IUPAC name is dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
PubChem CID11974867
Molecular FormulaC13H13F3O9S
Molecular Weight402.30 g/mol
Exact Mass402.02
IUPAC Namedimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1c(OC)cc(OC)c(C(=O)OC)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H13F3O9S/c1-21-6-5-7(22-2)9(12(18)24-4)10(8(6)11(17)23-3)25-26(19,20)13(14,15)16/h5H,1-4H3
InChIKeySLSQOWUCBILDQR-UHFFFAOYSA-N
XLogP1.51
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 10990645
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 150516413
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate
CID 142968349
methyl 3,4,6-trimethoxy-2-methylbenzoate
CID 14037919
dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate
CID 11578874
methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 142962501
dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
CID 10712378
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
CID 11227511
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate (CID 11974867) is dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate is COC(=O)c1c(OC)cc(OC)c(C(=O)OC)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate?
The InChIKey is SLSQOWUCBILDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O9S/c1-21-6-5-7(22-2)9(12(18)24-4)10(8(6)11(17)23-3)25-26(19,20)13(14,15)16/h5H,1-4H3.
What are the key properties of dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate?
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate has a molecular weight of 402.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 11974867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).