(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate

C25H15F3O3S — CID 142743975

IUPAC(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3c4ccccc4cc4ccccc34)ccc2c1)C(F)(F)F
InChIInChI=1S/C25H15F3O3S/c26-25(27,28)32(29,30)31-21-12-11-16-13-20(10-9-17(16)15-21)24-22-7-3-1-5-18(22)14-19-6-2-4-8-23(19)24/h1-15H
InChIKeyMNBAZTLVFGAFMO-UHFFFAOYSA-N
MW452.45 g/mol
LogP7.04
Rot. Bonds3

About (6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate

(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 142743975) has the molecular formula C25H15F3O3S and a molecular weight of 452.45 g/mol. Its IUPAC name is (6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID142743975
Molecular FormulaC25H15F3O3S
Molecular Weight452.45 g/mol
Exact Mass452.07
IUPAC Name(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3c4ccccc4cc4ccccc34)ccc2c1)C(F)(F)F
InChIInChI=1S/C25H15F3O3S/c26-25(27,28)32(29,30)31-21-12-11-16-13-20(10-9-17(16)15-21)24-22-7-3-1-5-18(22)14-19-6-2-4-8-23(19)24/h1-15H
InChIKeyMNBAZTLVFGAFMO-UHFFFAOYSA-N
XLogP7.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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
[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 166850280
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
CID 88923382
[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl] trifluoromethanesulfonate;9-naphthalen-2-yl-10-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]anthracene;4,4,5,5-tetramethyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 158882592
9-(7-naphthalen-2-ylnaphthalen-2-yl)anthracene
CID 86701353
[2-(2-naphthalen-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 132606707
[7-(4-trimethylsilylphenyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 169293670
(7-phenylbenzo[c]carbazol-10-yl) trifluoromethanesulfonate
CID 121357430
[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 88994765
[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 166048437
[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928

Frequently Asked Questions

What is the IUPAC name of (6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate (CID 142743975) is (6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cc(-c3c4ccccc4cc4ccccc34)ccc2c1)C(F)(F)F.
What is the InChIKey of (6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is MNBAZTLVFGAFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3O3S/c26-25(27,28)32(29,30)31-21-12-11-16-13-20(10-9-17(16)15-21)24-22-7-3-1-5-18(22)14-19-6-2-4-8-23(19)24/h1-15H.
What are the key properties of (6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate?
(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 452.45 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 142743975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).