(2-quinolin-8-ylphenyl) trifluoromethanesulfonate

C16H10F3NO3S — CID 87290128

IUPAC(2-quinolin-8-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1cccc2cccnc12)C(F)(F)F
InChIInChI=1S/C16H10F3NO3S/c17-16(18,19)24(21,22)23-14-9-2-1-7-12(14)13-8-3-5-11-6-4-10-20-15(11)13/h1-10H
InChIKeyNMSMJVQBCZQNIV-UHFFFAOYSA-N
MW353.32 g/mol
LogP4.13
Rot. Bonds3

About (2-quinolin-8-ylphenyl) trifluoromethanesulfonate

(2-quinolin-8-ylphenyl) trifluoromethanesulfonate (PubChem CID 87290128) has the molecular formula C16H10F3NO3S and a molecular weight of 353.32 g/mol. Its IUPAC name is (2-quinolin-8-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-quinolin-8-ylphenyl) trifluoromethanesulfonate
PubChem CID87290128
Molecular FormulaC16H10F3NO3S
Molecular Weight353.32 g/mol
Exact Mass353.03
IUPAC Name(2-quinolin-8-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1cccc2cccnc12)C(F)(F)F
InChIInChI=1S/C16H10F3NO3S/c17-16(18,19)24(21,22)23-14-9-2-1-7-12(14)13-8-3-5-11-6-4-10-20-15(11)13/h1-10H
InChIKeyNMSMJVQBCZQNIV-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

(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
CID 54523576
[2-(2-naphthalen-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 132606707
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
furo[3,2-b]pyridin-3-yl trifluoromethanesulfonate
CID 87678432
2-quinolin-8-ylbenzenesulfonyl chloride
CID 139939947
acridin-1-yl trifluoromethanesulfonate
CID 56994596
isoquinolin-5-yl trifluoromethanesulfonate
CID 15171927
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate
CID 166760719
diquinolin-8-yl benzene-1,2-dicarboxylate
CID 154085915
quinolin-8-yl 2,6-difluorobenzenesulfonate
CID 30325132
mercury;8-phenylquinoline;hydrate
CID 174770535

Frequently Asked Questions

What is the IUPAC name of (2-quinolin-8-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-quinolin-8-ylphenyl) trifluoromethanesulfonate (CID 87290128) is (2-quinolin-8-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-quinolin-8-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-quinolin-8-ylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1-c1cccc2cccnc12)C(F)(F)F.
What is the InChIKey of (2-quinolin-8-ylphenyl) trifluoromethanesulfonate?
The InChIKey is NMSMJVQBCZQNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3S/c17-16(18,19)24(21,22)23-14-9-2-1-7-12(14)13-8-3-5-11-6-4-10-20-15(11)13/h1-10H.
What are the key properties of (2-quinolin-8-ylphenyl) trifluoromethanesulfonate?
(2-quinolin-8-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 (2-quinolin-8-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 87290128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).