(4-formylnaphthalen-1-yl) trifluoromethanesulfonate

C12H7F3O4S — CID 10990331

IUPAC(4-formylnaphthalen-1-yl) trifluoromethanesulfonate
SMILESO=Cc1ccc(OS(=O)(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C12H7F3O4S/c13-12(14,15)20(17,18)19-11-6-5-8(7-16)9-3-1-2-4-10(9)11/h1-7H
InChIKeyXWVAPEUZJRGTSH-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.88
Rot. Bonds3

About (4-formylnaphthalen-1-yl) trifluoromethanesulfonate

(4-formylnaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 10990331) has the molecular formula C12H7F3O4S and a molecular weight of 304.25 g/mol. Its IUPAC name is (4-formylnaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-formylnaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID10990331
Molecular FormulaC12H7F3O4S
Molecular Weight304.25 g/mol
Exact Mass304.00
IUPAC Name(4-formylnaphthalen-1-yl) trifluoromethanesulfonate
SMILESO=Cc1ccc(OS(=O)(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C12H7F3O4S/c13-12(14,15)20(17,18)19-11-6-5-8(7-16)9-3-1-2-4-10(9)11/h1-7H
InChIKeyXWVAPEUZJRGTSH-UHFFFAOYSA-N
XLogP2.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (4-formylnaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (4-formylnaphthalen-1-yl) trifluoromethanesulfonate (CID 10990331) is (4-formylnaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-formylnaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-formylnaphthalen-1-yl) trifluoromethanesulfonate is O=Cc1ccc(OS(=O)(=O)C(F)(F)F)c2ccccc12.
What is the InChIKey of (4-formylnaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is XWVAPEUZJRGTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O4S/c13-12(14,15)20(17,18)19-11-6-5-8(7-16)9-3-1-2-4-10(9)11/h1-7H.
What are the key properties of (4-formylnaphthalen-1-yl) trifluoromethanesulfonate?
(4-formylnaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 304.25 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylnaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10990331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).