[4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate

C25H25F3O5S — CID 86603459

IUPAC[4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCOCOc1ccc(Cc2c(C)cc(OS(=O)(=O)C(F)(F)F)cc2C)cc1Cc1ccccc1
InChIInChI=1S/C25H25F3O5S/c1-17-11-22(33-34(29,30)25(26,27)28)12-18(2)23(17)15-20-9-10-24(32-16-31-3)21(14-20)13-19-7-5-4-6-8-19/h4-12,14H,13,15-16H2,1-3H3
InChIKeyMGHMDOJJMSVKHK-UHFFFAOYSA-N
MW494.53 g/mol
LogP5.70
Rot. Bonds9

About [4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate

[4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate (PubChem CID 86603459) has the molecular formula C25H25F3O5S and a molecular weight of 494.53 g/mol. Its IUPAC name is [4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate
PubChem CID86603459
Molecular FormulaC25H25F3O5S
Molecular Weight494.53 g/mol
Exact Mass494.14
IUPAC Name[4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCOCOc1ccc(Cc2c(C)cc(OS(=O)(=O)C(F)(F)F)cc2C)cc1Cc1ccccc1
InChIInChI=1S/C25H25F3O5S/c1-17-11-22(33-34(29,30)25(26,27)28)12-18(2)23(17)15-20-9-10-24(32-16-31-3)21(14-20)13-19-7-5-4-6-8-19/h4-12,14H,13,15-16H2,1-3H3
InChIKeyMGHMDOJJMSVKHK-UHFFFAOYSA-N
XLogP5.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.70
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-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate (CID 86603459) is [4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate is COCOc1ccc(Cc2c(C)cc(OS(=O)(=O)C(F)(F)F)cc2C)cc1Cc1ccccc1.
What is the InChIKey of [4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The InChIKey is MGHMDOJJMSVKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O5S/c1-17-11-22(33-34(29,30)25(26,27)28)12-18(2)23(17)15-20-9-10-24(32-16-31-3)21(14-20)13-19-7-5-4-6-8-19/h4-12,14H,13,15-16H2,1-3H3.
What are the key properties of [4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
[4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate has a molecular weight of 494.53 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-benzyl-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86603459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).