(8-chloroisoquinolin-3-yl) trifluoromethanesulfonate

C10H5ClF3NO3S — CID 56926517

IUPAC(8-chloroisoquinolin-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2cccc(Cl)c2cn1)C(F)(F)F
InChIInChI=1S/C10H5ClF3NO3S/c11-8-3-1-2-6-4-9(15-5-7(6)8)18-19(16,17)10(12,13)14/h1-5H
InChIKeyNUQLVNNAJIPACC-UHFFFAOYSA-N
MW311.67 g/mol
LogP3.12
Rot. Bonds2

About (8-chloroisoquinolin-3-yl) trifluoromethanesulfonate

(8-chloroisoquinolin-3-yl) trifluoromethanesulfonate (PubChem CID 56926517) has the molecular formula C10H5ClF3NO3S and a molecular weight of 311.67 g/mol. Its IUPAC name is (8-chloroisoquinolin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-chloroisoquinolin-3-yl) trifluoromethanesulfonate
PubChem CID56926517
Molecular FormulaC10H5ClF3NO3S
Molecular Weight311.67 g/mol
Exact Mass310.96
IUPAC Name(8-chloroisoquinolin-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2cccc(Cl)c2cn1)C(F)(F)F
InChIInChI=1S/C10H5ClF3NO3S/c11-8-3-1-2-6-4-9(15-5-7(6)8)18-19(16,17)10(12,13)14/h1-5H
InChIKeyNUQLVNNAJIPACC-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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Related Compounds

Trifluoro-methanesulfonic acid 8-(3-chloro-phenyl)-[1,7]naphthyridin-6-yl ester
CID 10691724
Isoquinolin-1-yl trifluoromethanesulfonate
CID 14360974
Isoquinolin-3-yl trifluoromethanesulfonate
CID 11231236
Isoquinolin-5-yl Trifluoromethanesulfonate
CID 15171927
Isoquinolin-7-yl trifluoromethanesulfonate
CID 15171928
Isoquinolin-6-yl trifluoromethanesulfonate
CID 19381795
Methanesulfonic acid, 1,1,1-trifluoro-, 8-isoquinolinyl ester
CID 53408698
[5-Chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate
CID 134956178
7-Chloroquinolin-4-yl trifluoromethanesulfonate
CID 18788574
5-Chloro-6-fluoro-1-methoxyisoquinoline
CID 58380844
4-Phenylpyridin-2-yl trifluoromethanesulfonate
CID 85805357
Trifluoromethanesulfonic acid 4-methylisoquinolin-3-yl ester
CID 86633133

Frequently Asked Questions

What is the IUPAC name of (8-chloroisoquinolin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (8-chloroisoquinolin-3-yl) trifluoromethanesulfonate (CID 56926517) is (8-chloroisoquinolin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-chloroisoquinolin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-chloroisoquinolin-3-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc2cccc(Cl)c2cn1)C(F)(F)F.
What is the InChIKey of (8-chloroisoquinolin-3-yl) trifluoromethanesulfonate?
The InChIKey is NUQLVNNAJIPACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO3S/c11-8-3-1-2-6-4-9(15-5-7(6)8)18-19(16,17)10(12,13)14/h1-5H.
What are the key properties of (8-chloroisoquinolin-3-yl) trifluoromethanesulfonate?
(8-chloroisoquinolin-3-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 (8-chloroisoquinolin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 56926517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).