3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid

C13H15F3O8S — CID 10992723

IUPAC3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCOCOCCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C13H15F3O8S/c1-21-7-23-4-3-8-5-9(12(17)18)11(10(6-8)22-2)24-25(19,20)13(14,15)16/h5-6H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyCVYIHTIADIHALP-UHFFFAOYSA-N
MW388.32 g/mol
LogP1.78
Rot. Bonds9

About 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid

3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 10992723) has the molecular formula C13H15F3O8S and a molecular weight of 388.32 g/mol. Its IUPAC name is 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID10992723
Molecular FormulaC13H15F3O8S
Molecular Weight388.32 g/mol
Exact Mass388.04
IUPAC Name3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCOCOCCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C13H15F3O8S/c1-21-7-23-4-3-8-5-9(12(17)18)11(10(6-8)22-2)24-25(19,20)13(14,15)16/h5-6H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyCVYIHTIADIHALP-UHFFFAOYSA-N
XLogP1.78
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid 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
(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 150516413
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
[3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate
CID 14522025
2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
CID 60925113
5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
CID 11227511
ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 91205025
2-(3,4,5-trimethoxyphenyl)ethyl acetate
CID 151337220
4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid
CID 154356835
5-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]pentanoic acid
CID 19816113

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid (CID 10992723) is 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid is COCOCCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is CVYIHTIADIHALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O8S/c1-21-7-23-4-3-8-5-9(12(17)18)11(10(6-8)22-2)24-25(19,20)13(14,15)16/h5-6H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid?
3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 388.32 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 10992723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).