(5-phenylquinolin-8-yl) trifluoromethanesulfonate

C16H10F3NO3S — CID 134956175

IUPAC(5-phenylquinolin-8-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccccc2)c2cccnc12)C(F)(F)F
InChIInChI=1S/C16H10F3NO3S/c17-16(18,19)24(21,22)23-14-9-8-12(11-5-2-1-3-6-11)13-7-4-10-20-15(13)14/h1-10H
InChIKeyZCMSPMATNOHRIW-UHFFFAOYSA-N
MW353.32 g/mol
LogP4.13
Rot. Bonds3

About (5-phenylquinolin-8-yl) trifluoromethanesulfonate

(5-phenylquinolin-8-yl) trifluoromethanesulfonate (PubChem CID 134956175) has the molecular formula C16H10F3NO3S and a molecular weight of 353.32 g/mol. Its IUPAC name is (5-phenylquinolin-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-phenylquinolin-8-yl) trifluoromethanesulfonate
PubChem CID134956175
Molecular FormulaC16H10F3NO3S
Molecular Weight353.32 g/mol
Exact Mass353.03
IUPAC Name(5-phenylquinolin-8-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccccc2)c2cccnc12)C(F)(F)F
InChIInChI=1S/C16H10F3NO3S/c17-16(18,19)24(21,22)23-14-9-8-12(11-5-2-1-3-6-11)13-7-4-10-20-15(13)14/h1-10H
InChIKeyZCMSPMATNOHRIW-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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Related Compounds

Oxine-copper
CID 3032555
5-Methyl-8-hydroxyquinoline
CID 71208
5-(1-Piperidinylmethyl)-8-quinolinol
CID 279619
Stannane, (8-quinolinolato)tributyl-
CID 16683764
5-(Hydroxymethyl)quinolin-8-ol
CID 675786
Quinosol
CID 11507008
Quintiofos
CID 72069
Unii-8KG95Q2dqh
CID 25268906
5-(Anilinomethyl)quinolin-8-ol
CID 644901
5-[(8-Hydroxyquinolin-5-yl)methyl]quinolin-8-ol
CID 761547
5-(Phenylmethyl)-8-quinolinol
CID 81403
5-((1,2,3,4-Tetrahydroisoquinolin-2-yl)methyl)quinolin-8-ol
CID 2398303

Frequently Asked Questions

What is the IUPAC name of (5-phenylquinolin-8-yl) trifluoromethanesulfonate?
The IUPAC name of (5-phenylquinolin-8-yl) trifluoromethanesulfonate (CID 134956175) is (5-phenylquinolin-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-phenylquinolin-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-phenylquinolin-8-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccccc2)c2cccnc12)C(F)(F)F.
What is the InChIKey of (5-phenylquinolin-8-yl) trifluoromethanesulfonate?
The InChIKey is ZCMSPMATNOHRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3S/c17-16(18,19)24(21,22)23-14-9-8-12(11-5-2-1-3-6-11)13-7-4-10-20-15(13)14/h1-10H.
What are the key properties of (5-phenylquinolin-8-yl) trifluoromethanesulfonate?
(5-phenylquinolin-8-yl) 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 (5-phenylquinolin-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 134956175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).