[5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate

C17H17F3O5S — CID 11429224

IUPAC[5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(CCc2ccc(OC)cc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H17F3O5S/c1-23-14-8-4-12(5-9-14)3-6-13-7-10-15(24-2)11-16(13)25-26(21,22)17(18,19)20/h4-5,7-11H,3,6H2,1-2H3
InChIKeyDLUYPOIBZADVSZ-UHFFFAOYSA-N
MW390.38 g/mol
LogP3.72
Rot. Bonds7

About [5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate

[5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 11429224) has the molecular formula C17H17F3O5S and a molecular weight of 390.38 g/mol. Its IUPAC name is [5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate
PubChem CID11429224
Molecular FormulaC17H17F3O5S
Molecular Weight390.38 g/mol
Exact Mass390.07
IUPAC Name[5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(CCc2ccc(OC)cc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H17F3O5S/c1-23-14-8-4-12(5-9-14)3-6-13-7-10-15(24-2)11-16(13)25-26(21,22)17(18,19)20/h4-5,7-11H,3,6H2,1-2H3
InChIKeyDLUYPOIBZADVSZ-UHFFFAOYSA-N
XLogP3.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate (CID 11429224) is [5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate is COc1ccc(CCc2ccc(OC)cc2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is DLUYPOIBZADVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O5S/c1-23-14-8-4-12(5-9-14)3-6-13-7-10-15(24-2)11-16(13)25-26(21,22)17(18,19)20/h4-5,7-11H,3,6H2,1-2H3.
What are the key properties of [5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate?
[5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 390.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11429224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).