[5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate

C16H15F3O5S — CID 11394754

IUPAC[5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate
SMILESCOc1cccc(Cc2ccc(OC)cc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C16H15F3O5S/c1-22-13-5-3-4-11(9-13)8-12-6-7-14(23-2)10-15(12)24-25(20,21)16(17,18)19/h3-7,9-10H,8H2,1-2H3
InChIKeyBMZHJAYJNGSHIK-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.52
Rot. Bonds6

About [5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate

[5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate (PubChem CID 11394754) has the molecular formula C16H15F3O5S and a molecular weight of 376.35 g/mol. Its IUPAC name is [5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate
PubChem CID11394754
Molecular FormulaC16H15F3O5S
Molecular Weight376.35 g/mol
Exact Mass376.06
IUPAC Name[5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate
SMILESCOc1cccc(Cc2ccc(OC)cc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C16H15F3O5S/c1-22-13-5-3-4-11(9-13)8-12-6-7-14(23-2)10-15(12)24-25(20,21)16(17,18)19/h3-7,9-10H,8H2,1-2H3
InChIKeyBMZHJAYJNGSHIK-UHFFFAOYSA-N
XLogP3.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.52
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-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate (CID 11394754) is [5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate is COc1cccc(Cc2ccc(OC)cc2OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is BMZHJAYJNGSHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O5S/c1-22-13-5-3-4-11(9-13)8-12-6-7-14(23-2)10-15(12)24-25(20,21)16(17,18)19/h3-7,9-10H,8H2,1-2H3.
What are the key properties of [5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate?
[5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 376.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11394754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).