(7-chloroquinolin-4-yl) trifluoromethanesulfonate

C10H5ClF3NO3S — CID 18788574

IUPAC(7-chloroquinolin-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccnc2cc(Cl)ccc12)C(F)(F)F
InChIInChI=1S/C10H5ClF3NO3S/c11-6-1-2-7-8(5-6)15-4-3-9(7)18-19(16,17)10(12,13)14/h1-5H
InChIKeyJOIVKDLHADKFQE-UHFFFAOYSA-N
MW311.67 g/mol
LogP3.12
Rot. Bonds2

About (7-chloroquinolin-4-yl) trifluoromethanesulfonate

(7-chloroquinolin-4-yl) trifluoromethanesulfonate (PubChem CID 18788574) has the molecular formula C10H5ClF3NO3S and a molecular weight of 311.67 g/mol. Its IUPAC name is (7-chloroquinolin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-chloroquinolin-4-yl) trifluoromethanesulfonate
PubChem CID18788574
Molecular FormulaC10H5ClF3NO3S
Molecular Weight311.67 g/mol
Exact Mass310.96
IUPAC Name(7-chloroquinolin-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccnc2cc(Cl)ccc12)C(F)(F)F
InChIInChI=1S/C10H5ClF3NO3S/c11-6-1-2-7-8(5-6)15-4-3-9(7)18-19(16,17)10(12,13)14/h1-5H
InChIKeyJOIVKDLHADKFQE-UHFFFAOYSA-N
XLogP3.12
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.67
LogP ≤ 53.12
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 (7-chloroquinolin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (7-chloroquinolin-4-yl) trifluoromethanesulfonate (CID 18788574) is (7-chloroquinolin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-chloroquinolin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-chloroquinolin-4-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccnc2cc(Cl)ccc12)C(F)(F)F.
What is the InChIKey of (7-chloroquinolin-4-yl) trifluoromethanesulfonate?
The InChIKey is JOIVKDLHADKFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO3S/c11-6-1-2-7-8(5-6)15-4-3-9(7)18-19(16,17)10(12,13)14/h1-5H.
What are the key properties of (7-chloroquinolin-4-yl) trifluoromethanesulfonate?
(7-chloroquinolin-4-yl) trifluoromethanesulfonate has a molecular weight of 311.67 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloroquinolin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 18788574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).