[3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate

C17H11ClF3NO3S — CID 87610701

IUPAC[3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2)c2cccc(Cl)c2n1
InChIInChI=1S/C17H11ClF3NO3S/c1-10-8-14(13-6-3-7-15(18)16(13)22-10)11-4-2-5-12(9-11)25-26(23,24)17(19,20)21/h2-9H,1H3
InChIKeyPVXGRGLRAOYWSL-UHFFFAOYSA-N
MW401.79 g/mol
LogP5.09
Rot. Bonds3

About [3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate

[3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate (PubChem CID 87610701) has the molecular formula C17H11ClF3NO3S and a molecular weight of 401.79 g/mol. Its IUPAC name is [3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate
PubChem CID87610701
Molecular FormulaC17H11ClF3NO3S
Molecular Weight401.79 g/mol
Exact Mass401.01
IUPAC Name[3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2)c2cccc(Cl)c2n1
InChIInChI=1S/C17H11ClF3NO3S/c1-10-8-14(13-6-3-7-15(18)16(13)22-10)11-4-2-5-12(9-11)25-26(23,24)17(19,20)21/h2-9H,1H3
InChIKeyPVXGRGLRAOYWSL-UHFFFAOYSA-N
XLogP5.09
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.79
LogP ≤ 55.09
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 [3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate (CID 87610701) is [3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate is Cc1cc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2)c2cccc(Cl)c2n1.
What is the InChIKey of [3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is PVXGRGLRAOYWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO3S/c1-10-8-14(13-6-3-7-15(18)16(13)22-10)11-4-2-5-12(9-11)25-26(23,24)17(19,20)21/h2-9H,1H3.
What are the key properties of [3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate?
[3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 401.79 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(8-chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87610701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).