[1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

C29H21F3O5S — CID 11092738

IUPAC[1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(COc2ccc3ccccc3c2-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)cc1
InChIInChI=1S/C29H21F3O5S/c1-35-22-14-10-19(11-15-22)18-36-25-16-12-20-6-2-4-8-23(20)27(25)28-24-9-5-3-7-21(24)13-17-26(28)37-38(33,34)29(30,31)32/h2-17H,18H2,1H3
InChIKeyHSDAOUBZTCUFGX-UHFFFAOYSA-N
MW538.54 g/mol
LogP7.48
Rot. Bonds7

About [1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

[1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 11092738) has the molecular formula C29H21F3O5S and a molecular weight of 538.54 g/mol. Its IUPAC name is [1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID11092738
Molecular FormulaC29H21F3O5S
Molecular Weight538.54 g/mol
Exact Mass538.11
IUPAC Name[1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(COc2ccc3ccccc3c2-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)cc1
InChIInChI=1S/C29H21F3O5S/c1-35-22-14-10-19(11-15-22)18-36-25-16-12-20-6-2-4-8-23(20)27(25)28-24-9-5-3-7-21(24)13-17-26(28)37-38(33,34)29(30,31)32/h2-17H,18H2,1H3
InChIKeyHSDAOUBZTCUFGX-UHFFFAOYSA-N
XLogP7.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 57.48
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 [1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 11092738) is [1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is COc1ccc(COc2ccc3ccccc3c2-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)cc1.
What is the InChIKey of [1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is HSDAOUBZTCUFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3O5S/c1-35-22-14-10-19(11-15-22)18-36-25-16-12-20-6-2-4-8-23(20)27(25)28-24-9-5-3-7-21(24)13-17-26(28)37-38(33,34)29(30,31)32/h2-17H,18H2,1H3.
What are the key properties of [1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 538.54 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(4-methoxyphenyl)methoxy]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11092738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).