[3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate

C24H17F3O3S — CID 15213978

IUPAC[3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate
SMILESCc1cccc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2-c2cccc3ccccc23)c1
InChIInChI=1S/C24H17F3O3S/c1-16-7-4-10-18(15-16)20-12-6-14-22(30-31(28,29)24(25,26)27)23(20)21-13-5-9-17-8-2-3-11-19(17)21/h2-15H,1H3
InChIKeyOZDMNWPUUOZQRN-UHFFFAOYSA-N
MW442.46 g/mol
LogP6.71
Rot. Bonds4

About [3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate

[3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate (PubChem CID 15213978) has the molecular formula C24H17F3O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is [3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate
PubChem CID15213978
Molecular FormulaC24H17F3O3S
Molecular Weight442.46 g/mol
Exact Mass442.09
IUPAC Name[3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate
SMILESCc1cccc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2-c2cccc3ccccc23)c1
InChIInChI=1S/C24H17F3O3S/c1-16-7-4-10-18(15-16)20-12-6-14-22(30-31(28,29)24(25,26)27)23(20)21-13-5-9-17-8-2-3-11-19(17)21/h2-15H,1H3
InChIKeyOZDMNWPUUOZQRN-UHFFFAOYSA-N
XLogP6.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate (CID 15213978) is [3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate is Cc1cccc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2-c2cccc3ccccc23)c1.
What is the InChIKey of [3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate?
The InChIKey is OZDMNWPUUOZQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O3S/c1-16-7-4-10-18(15-16)20-12-6-14-22(30-31(28,29)24(25,26)27)23(20)21-13-5-9-17-8-2-3-11-19(17)21/h2-15H,1H3.
What are the key properties of [3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate?
[3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate has a molecular weight of 442.46 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 15213978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).