(4-quinolin-5-ylphenyl) trifluoromethanesulfonate

C16H10F3NO3S — CID 23295225

IUPAC(4-quinolin-5-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cccc3ncccc23)cc1)C(F)(F)F
InChIInChI=1S/C16H10F3NO3S/c17-16(18,19)24(21,22)23-12-8-6-11(7-9-12)13-3-1-5-15-14(13)4-2-10-20-15/h1-10H
InChIKeyTWHGSWPWLLQYBI-UHFFFAOYSA-N
MW353.32 g/mol
LogP4.13
Rot. Bonds3

About (4-quinolin-5-ylphenyl) trifluoromethanesulfonate

(4-quinolin-5-ylphenyl) trifluoromethanesulfonate (PubChem CID 23295225) has the molecular formula C16H10F3NO3S and a molecular weight of 353.32 g/mol. Its IUPAC name is (4-quinolin-5-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-quinolin-5-ylphenyl) trifluoromethanesulfonate
PubChem CID23295225
Molecular FormulaC16H10F3NO3S
Molecular Weight353.32 g/mol
Exact Mass353.03
IUPAC Name(4-quinolin-5-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cccc3ncccc23)cc1)C(F)(F)F
InChIInChI=1S/C16H10F3NO3S/c17-16(18,19)24(21,22)23-12-8-6-11(7-9-12)13-3-1-5-15-14(13)4-2-10-20-15/h1-10H
InChIKeyTWHGSWPWLLQYBI-UHFFFAOYSA-N
XLogP4.13
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-quinolin-5-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-quinolin-5-ylphenyl) trifluoromethanesulfonate (CID 23295225) is (4-quinolin-5-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-quinolin-5-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-quinolin-5-ylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2cccc3ncccc23)cc1)C(F)(F)F.
What is the InChIKey of (4-quinolin-5-ylphenyl) trifluoromethanesulfonate?
The InChIKey is TWHGSWPWLLQYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3S/c17-16(18,19)24(21,22)23-12-8-6-11(7-9-12)13-3-1-5-15-14(13)4-2-10-20-15/h1-10H.
What are the key properties of (4-quinolin-5-ylphenyl) trifluoromethanesulfonate?
(4-quinolin-5-ylphenyl) trifluoromethanesulfonate has a molecular weight of 353.32 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-quinolin-5-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 23295225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).