[5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate

C20H21F3O5S — CID 23087515

IUPAC[5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CCC(Cc1ccc(OC)cc1OS(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C20H21F3O5S/c1-26-17-7-5-14-9-13(3-4-15(14)11-17)10-16-6-8-18(27-2)12-19(16)28-29(24,25)20(21,22)23/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyJGPWYWSLZVFMTK-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.28
Rot. Bonds6

About [5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate

[5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate (PubChem CID 23087515) has the molecular formula C20H21F3O5S and a molecular weight of 430.44 g/mol. Its IUPAC name is [5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate
PubChem CID23087515
Molecular FormulaC20H21F3O5S
Molecular Weight430.44 g/mol
Exact Mass430.11
IUPAC Name[5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CCC(Cc1ccc(OC)cc1OS(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C20H21F3O5S/c1-26-17-7-5-14-9-13(3-4-15(14)11-17)10-16-6-8-18(27-2)12-19(16)28-29(24,25)20(21,22)23/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyJGPWYWSLZVFMTK-UHFFFAOYSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.28
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-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate (CID 23087515) is [5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate is COc1ccc2c(c1)CCC(Cc1ccc(OC)cc1OS(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of [5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is JGPWYWSLZVFMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O5S/c1-26-17-7-5-14-9-13(3-4-15(14)11-17)10-16-6-8-18(27-2)12-19(16)28-29(24,25)20(21,22)23/h5-8,11-13H,3-4,9-10H2,1-2H3.
What are the key properties of [5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate?
[5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 430.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23087515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).