[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate

C23H14F4O3S — CID 166850280

IUPAC[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3ccc(-c4ccc(F)cc4)cc3)ccc2c1)C(F)(F)F
InChIInChI=1S/C23H14F4O3S/c24-21-10-7-16(8-11-21)15-1-3-17(4-2-15)18-5-6-20-14-22(12-9-19(20)13-18)30-31(28,29)23(25,26)27/h1-14H
InChIKeyOPIGNUVDFUSOBE-UHFFFAOYSA-N
MW446.42 g/mol
LogP6.54
Rot. Bonds4

About [6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate

[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 166850280) has the molecular formula C23H14F4O3S and a molecular weight of 446.42 g/mol. Its IUPAC name is [6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID166850280
Molecular FormulaC23H14F4O3S
Molecular Weight446.42 g/mol
Exact Mass446.06
IUPAC Name[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3ccc(-c4ccc(F)cc4)cc3)ccc2c1)C(F)(F)F
InChIInChI=1S/C23H14F4O3S/c24-21-10-7-16(8-11-21)15-1-3-17(4-2-15)18-5-6-20-14-22(12-9-19(20)13-18)30-31(28,29)23(25,26)27/h1-14H
InChIKeyOPIGNUVDFUSOBE-UHFFFAOYSA-N
XLogP6.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 56.54
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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Related Compounds

[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
[7-(4-trimethylsilylphenyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 169293670
[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 88994765
(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 142743975
(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
CID 88923382
[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate
CID 150616068
(7-fluoroquinolin-3-yl) trifluoromethanesulfonate
CID 10063077
6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane
CID 161424050
[2-(2-naphthalen-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 132606707
(9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate
CID 88946441
2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid
CID 129056888
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193

Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 166850280) is [6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cc(-c3ccc(-c4ccc(F)cc4)cc3)ccc2c1)C(F)(F)F.
What is the InChIKey of [6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is OPIGNUVDFUSOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4O3S/c24-21-10-7-16(8-11-21)15-1-3-17(4-2-15)18-5-6-20-14-22(12-9-19(20)13-18)30-31(28,29)23(25,26)27/h1-14H.
What are the key properties of [6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 446.42 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 166850280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).