[3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate

C17H10F5NO3S — CID 129114358

IUPAC[3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(F)c(Cc2cccc3cnccc23)c(F)c1)C(F)(F)F
InChIInChI=1S/C17H10F5NO3S/c18-15-7-12(26-27(24,25)17(20,21)22)8-16(19)14(15)6-10-2-1-3-11-9-23-5-4-13(10)11/h1-5,7-9H,6H2
InChIKeyQZTCWVAOSZLAKL-UHFFFAOYSA-N
MW403.33 g/mol
LogP4.33
Rot. Bonds4

About [3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate

[3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate (PubChem CID 129114358) has the molecular formula C17H10F5NO3S and a molecular weight of 403.33 g/mol. Its IUPAC name is [3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate
PubChem CID129114358
Molecular FormulaC17H10F5NO3S
Molecular Weight403.33 g/mol
Exact Mass403.03
IUPAC Name[3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(F)c(Cc2cccc3cnccc23)c(F)c1)C(F)(F)F
InChIInChI=1S/C17H10F5NO3S/c18-15-7-12(26-27(24,25)17(20,21)22)8-16(19)14(15)6-10-2-1-3-11-9-23-5-4-13(10)11/h1-5,7-9H,6H2
InChIKeyQZTCWVAOSZLAKL-UHFFFAOYSA-N
XLogP4.33
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 54.33
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

3-[3-(4-Trifluoromethoxybenzyl)naphthalen-2-yl]pyridine
CID 25129120
8-Fluoro-7-pyridin-3-ylnaphthalen-2-ol
CID 71817945
6-Naphthalen-1-yloxathiino[6,5-b]pyridine 2,2-dioxide
CID 162670669
2-[2-[3-(Trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol chloride
CID 52916074
[1-[4-(Diethylamino)pyridin-3-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 10812245
1-(Isoquinolin-1-yl)-2-naphthol trifluoromethanesulfonate
CID 11079942
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

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate (CID 129114358) is [3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(F)c(Cc2cccc3cnccc23)c(F)c1)C(F)(F)F.
What is the InChIKey of [3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is QZTCWVAOSZLAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F5NO3S/c18-15-7-12(26-27(24,25)17(20,21)22)8-16(19)14(15)6-10-2-1-3-11-9-23-5-4-13(10)11/h1-5,7-9H,6H2.
What are the key properties of [3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate?
[3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 403.33 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(isoquinolin-5-ylmethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 129114358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).