(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate

C27H15F3O3S — CID 132538037

IUPAC(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)F
InChIInChI=1S/C27H15F3O3S/c28-27(29,30)34(31,32)33-23-15-12-16-4-1-2-7-20(16)26(23)22-14-11-19-9-8-17-5-3-6-18-10-13-21(22)25(19)24(17)18/h1-15H
InChIKeyWYOIKEDLPNWOPU-UHFFFAOYSA-N
MW476.48 g/mol
LogP7.63
Rot. Bonds3

About (1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate

(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 132538037) has the molecular formula C27H15F3O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is (1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID132538037
Molecular FormulaC27H15F3O3S
Molecular Weight476.48 g/mol
Exact Mass476.07
IUPAC Name(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)F
InChIInChI=1S/C27H15F3O3S/c28-27(29,30)34(31,32)33-23-15-12-16-4-1-2-7-20(16)26(23)22-14-11-19-9-8-17-5-3-6-18-10-13-21(22)25(19)24(17)18/h1-15H
InChIKeyWYOIKEDLPNWOPU-UHFFFAOYSA-N
XLogP7.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
CID 11995483
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
[1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 101384021
[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 166048437
[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 130383942
(1-naphthalen-1-ylnaphthalen-2-yl) methanesulfonate
CID 139754686
(2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate
CID 163258717
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
(11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride
CID 158002128
[2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate
CID 175980704

Frequently Asked Questions

What is the IUPAC name of (1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate (CID 132538037) is (1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)F.
What is the InChIKey of (1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is WYOIKEDLPNWOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F3O3S/c28-27(29,30)34(31,32)33-23-15-12-16-4-1-2-7-20(16)26(23)22-14-11-19-9-8-17-5-3-6-18-10-13-21(22)25(19)24(17)18/h1-15H.
What are the key properties of (1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate?
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 476.48 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 132538037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).