[3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate

C21H25F3O7S — CID 87486770

IUPAC[3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate
SMILESCOCOc1ccc(Cc2c(OC)cc(OS(=O)(=O)C(F)(F)F)cc2OC)cc1C(C)C
InChIInChI=1S/C21H25F3O7S/c1-13(2)16-8-14(6-7-18(16)30-12-27-3)9-17-19(28-4)10-15(11-20(17)29-5)31-32(25,26)21(22,23)24/h6-8,10-11,13H,9,12H2,1-5H3
InChIKeyMWCWMWSFIDDRHY-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.63
Rot. Bonds10

About [3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate

[3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 87486770) has the molecular formula C21H25F3O7S and a molecular weight of 478.49 g/mol. Its IUPAC name is [3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID87486770
Molecular FormulaC21H25F3O7S
Molecular Weight478.49 g/mol
Exact Mass478.13
IUPAC Name[3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate
SMILESCOCOc1ccc(Cc2c(OC)cc(OS(=O)(=O)C(F)(F)F)cc2OC)cc1C(C)C
InChIInChI=1S/C21H25F3O7S/c1-13(2)16-8-14(6-7-18(16)30-12-27-3)9-17-19(28-4)10-15(11-20(17)29-5)31-32(25,26)21(22,23)24/h6-8,10-11,13H,9,12H2,1-5H3
InChIKeyMWCWMWSFIDDRHY-UHFFFAOYSA-N
XLogP4.63
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate (CID 87486770) is [3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate is COCOc1ccc(Cc2c(OC)cc(OS(=O)(=O)C(F)(F)F)cc2OC)cc1C(C)C.
What is the InChIKey of [3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is MWCWMWSFIDDRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3O7S/c1-13(2)16-8-14(6-7-18(16)30-12-27-3)9-17-19(28-4)10-15(11-20(17)29-5)31-32(25,26)21(22,23)24/h6-8,10-11,13H,9,12H2,1-5H3.
What are the key properties of [3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate?
[3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 478.49 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethoxy-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87486770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).