(8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate

C21H13F3O3S — CID 10092492

IUPAC(8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2cccc(-c3cccc4ccccc34)c12)C(F)(F)F
InChIInChI=1S/C21H13F3O3S/c22-21(23,24)28(25,26)27-19-13-5-9-15-8-4-12-18(20(15)19)17-11-3-7-14-6-1-2-10-16(14)17/h1-13H
InChIKeyWCZHBMLKYIODDX-UHFFFAOYSA-N
MW402.39 g/mol
LogP5.89
Rot. Bonds3

About (8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate

(8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 10092492) has the molecular formula C21H13F3O3S and a molecular weight of 402.39 g/mol. Its IUPAC name is (8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID10092492
Molecular FormulaC21H13F3O3S
Molecular Weight402.39 g/mol
Exact Mass402.05
IUPAC Name(8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2cccc(-c3cccc4ccccc34)c12)C(F)(F)F
InChIInChI=1S/C21H13F3O3S/c22-21(23,24)28(25,26)27-19-13-5-9-15-8-4-12-18(20(15)19)17-11-3-7-14-6-1-2-10-16(14)17/h1-13H
InChIKeyWCZHBMLKYIODDX-UHFFFAOYSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.39
LogP ≤ 55.89
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 (8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate (CID 10092492) is (8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cccc2cccc(-c3cccc4ccccc34)c12)C(F)(F)F.
What is the InChIKey of (8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is WCZHBMLKYIODDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3O3S/c22-21(23,24)28(25,26)27-19-13-5-9-15-8-4-12-18(20(15)19)17-11-3-7-14-6-1-2-10-16(14)17/h1-13H.
What are the key properties of (8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate?
(8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 402.39 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-naphthalen-1-ylnaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10092492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).