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

C21H25F3O5S — CID 25150689

IUPAC[4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCOCOc1ccc(Cc2c(C)cc(OS(=O)(=O)C(F)(F)F)cc2C)cc1C(C)C
InChIInChI=1S/C21H25F3O5S/c1-13(2)18-10-16(6-7-20(18)28-12-27-5)11-19-14(3)8-17(9-15(19)4)29-30(25,26)21(22,23)24/h6-10,13H,11-12H2,1-5H3
InChIKeySUZHATSZZZCOEP-UHFFFAOYSA-N
MW446.49 g/mol
LogP5.23
Rot. Bonds8

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

[4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate (PubChem CID 25150689) has the molecular formula C21H25F3O5S and a molecular weight of 446.49 g/mol. Its IUPAC name is [4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate
PubChem CID25150689
Molecular FormulaC21H25F3O5S
Molecular Weight446.49 g/mol
Exact Mass446.14
IUPAC Name[4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCOCOc1ccc(Cc2c(C)cc(OS(=O)(=O)C(F)(F)F)cc2C)cc1C(C)C
InChIInChI=1S/C21H25F3O5S/c1-13(2)18-10-16(6-7-20(18)28-12-27-5)11-19-14(3)8-17(9-15(19)4)29-30(25,26)21(22,23)24/h6-10,13H,11-12H2,1-5H3
InChIKeySUZHATSZZZCOEP-UHFFFAOYSA-N
XLogP5.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate (CID 25150689) is [4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate is COCOc1ccc(Cc2c(C)cc(OS(=O)(=O)C(F)(F)F)cc2C)cc1C(C)C.
What is the InChIKey of [4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The InChIKey is SUZHATSZZZCOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3O5S/c1-13(2)18-10-16(6-7-20(18)28-12-27-5)11-19-14(3)8-17(9-15(19)4)29-30(25,26)21(22,23)24/h6-10,13H,11-12H2,1-5H3.
What are the key properties of [4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
[4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate has a molecular weight of 446.49 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 25150689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).