(3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate

C24H26F3NO3S — CID 12026824

IUPAC(3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)c(-c2nccc3ccccc23)c(C(C)(C)C)c1
InChIInChI=1S/C24H26F3NO3S/c1-22(2,3)16-13-18(23(4,5)6)20(19(14-16)31-32(29,30)24(25,26)27)21-17-10-8-7-9-15(17)11-12-28-21/h7-14H,1-6H3
InChIKeyGOOIATDCUCKCCQ-UHFFFAOYSA-N
MW465.54 g/mol
LogP6.73
Rot. Bonds3

About (3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate

(3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate (PubChem CID 12026824) has the molecular formula C24H26F3NO3S and a molecular weight of 465.54 g/mol. Its IUPAC name is (3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate
PubChem CID12026824
Molecular FormulaC24H26F3NO3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name(3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)c(-c2nccc3ccccc23)c(C(C)(C)C)c1
InChIInChI=1S/C24H26F3NO3S/c1-22(2,3)16-13-18(23(4,5)6)20(19(14-16)31-32(29,30)24(25,26)27)21-17-10-8-7-9-15(17)11-12-28-21/h7-14H,1-6H3
InChIKeyGOOIATDCUCKCCQ-UHFFFAOYSA-N
XLogP6.73
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 56.73
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

[1-[4-(Diethylamino)pyridin-3-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 10812245
[3,5-Ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
CID 11258937
1-(Isoquinolin-1-yl)-2-naphthol trifluoromethanesulfonate
CID 11079942
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
[8-(Trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate
CID 125495879
(5-Phenylquinolin-8-yl) trifluoromethanesulfonate
CID 134956175
(3,5-Ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate
CID 135076486
8-Methoxy-3-(4-(trifluoromethyl)phenyl)-isoquinoline
CID 163359863
8-Methoxy-3-(3-(trifluoromethyl)phenyl)-isoquinoline
CID 163359867

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate (CID 12026824) is (3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate is CC(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)c(-c2nccc3ccccc23)c(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate?
The InChIKey is GOOIATDCUCKCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO3S/c1-22(2,3)16-13-18(23(4,5)6)20(19(14-16)31-32(29,30)24(25,26)27)21-17-10-8-7-9-15(17)11-12-28-21/h7-14H,1-6H3.
What are the key properties of (3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate?
(3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate has a molecular weight of 465.54 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 12026824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).