(7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate

C10H4BrClF3NO3S — CID 166102571

IUPAC(7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(Cl)c2ccc(Br)cc2n1)C(F)(F)F
InChIInChI=1S/C10H4BrClF3NO3S/c11-5-1-2-6-7(12)4-9(16-8(6)3-5)19-20(17,18)10(13,14)15/h1-4H
InChIKeyBYPRECPCNRUOCJ-UHFFFAOYSA-N
MW390.56 g/mol
LogP3.88
Rot. Bonds2

About (7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate

(7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 166102571) has the molecular formula C10H4BrClF3NO3S and a molecular weight of 390.56 g/mol. Its IUPAC name is (7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate
PubChem CID166102571
Molecular FormulaC10H4BrClF3NO3S
Molecular Weight390.56 g/mol
Exact Mass388.87
IUPAC Name(7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(Cl)c2ccc(Br)cc2n1)C(F)(F)F
InChIInChI=1S/C10H4BrClF3NO3S/c11-5-1-2-6-7(12)4-9(16-8(6)3-5)19-20(17,18)10(13,14)15/h1-4H
InChIKeyBYPRECPCNRUOCJ-UHFFFAOYSA-N
XLogP3.88
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 53.88
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-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate (CID 166102571) is (7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc(Cl)c2ccc(Br)cc2n1)C(F)(F)F.
What is the InChIKey of (7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is BYPRECPCNRUOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClF3NO3S/c11-5-1-2-6-7(12)4-9(16-8(6)3-5)19-20(17,18)10(13,14)15/h1-4H.
What are the key properties of (7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate?
(7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 390.56 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-chloroquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 166102571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).