[4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate

C11H11F3O6S — CID 88935923

IUPAC[4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1C=O
InChIInChI=1S/C11H11F3O6S/c1-7-3-8(20-21(16,17)11(12,13)14)4-10(9(7)5-15)19-6-18-2/h3-5H,6H2,1-2H3
InChIKeyDFCSCBOJWOTIGE-UHFFFAOYSA-N
MW328.26 g/mol
LogP2.02
Rot. Bonds6

About [4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate

[4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate (PubChem CID 88935923) has the molecular formula C11H11F3O6S and a molecular weight of 328.26 g/mol. Its IUPAC name is [4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate
PubChem CID88935923
Molecular FormulaC11H11F3O6S
Molecular Weight328.26 g/mol
Exact Mass328.02
IUPAC Name[4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1C=O
InChIInChI=1S/C11H11F3O6S/c1-7-3-8(20-21(16,17)11(12,13)14)4-10(9(7)5-15)19-6-18-2/h3-5H,6H2,1-2H3
InChIKeyDFCSCBOJWOTIGE-UHFFFAOYSA-N
XLogP2.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [4-formyl-3-(methoxymethoxy)-5-methylphenyl] 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 [4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate (CID 88935923) is [4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate is COCOc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1C=O.
What is the InChIKey of [4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate?
The InChIKey is DFCSCBOJWOTIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O6S/c1-7-3-8(20-21(16,17)11(12,13)14)4-10(9(7)5-15)19-6-18-2/h3-5H,6H2,1-2H3.
What are the key properties of [4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate?
[4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate has a molecular weight of 328.26 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 88935923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).