(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate

C10H5ClF3NO3S — CID 86633151

IUPAC(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccc(Cl)cc2cn1)C(F)(F)F
InChIInChI=1S/C10H5ClF3NO3S/c11-8-2-1-6-4-9(15-5-7(6)3-8)18-19(16,17)10(12,13)14/h1-5H
InChIKeyIKBSBLNTIMKEPX-UHFFFAOYSA-N
MW311.67 g/mol
LogP3.12
Rot. Bonds2

About (7-chloroisoquinolin-3-yl) trifluoromethanesulfonate

(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate (PubChem CID 86633151) has the molecular formula C10H5ClF3NO3S and a molecular weight of 311.67 g/mol. Its IUPAC name is (7-chloroisoquinolin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate
PubChem CID86633151
Molecular FormulaC10H5ClF3NO3S
Molecular Weight311.67 g/mol
Exact Mass310.96
IUPAC Name(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccc(Cl)cc2cn1)C(F)(F)F
InChIInChI=1S/C10H5ClF3NO3S/c11-8-2-1-6-4-9(15-5-7(6)3-8)18-19(16,17)10(12,13)14/h1-5H
InChIKeyIKBSBLNTIMKEPX-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

[7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate
CID 87431098
[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate
CID 21185175
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
CID 59636363
(5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate
CID 171520491
[1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate
CID 175822453
(5-ethoxy-2-pyridinyl) trifluoromethanesulfonate
CID 139986399
(7-fluoroquinolin-3-yl) trifluoromethanesulfonate
CID 10063077
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
(6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate
CID 146482957

Frequently Asked Questions

What is the IUPAC name of (7-chloroisoquinolin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (7-chloroisoquinolin-3-yl) trifluoromethanesulfonate (CID 86633151) is (7-chloroisoquinolin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-chloroisoquinolin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-chloroisoquinolin-3-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccc(Cl)cc2cn1)C(F)(F)F.
What is the InChIKey of (7-chloroisoquinolin-3-yl) trifluoromethanesulfonate?
The InChIKey is IKBSBLNTIMKEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO3S/c11-8-2-1-6-4-9(15-5-7(6)3-8)18-19(16,17)10(12,13)14/h1-5H.
What are the key properties of (7-chloroisoquinolin-3-yl) trifluoromethanesulfonate?
(7-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 (7-chloroisoquinolin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86633151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).