(7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate

C14H14F3NO5S — CID 137425656

IUPAC(7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate
SMILESCOc1c(C)cc2cc(OS(=O)(=O)C(F)(F)F)nc(C)c2c1OC
InChIInChI=1S/C14H14F3NO5S/c1-7-5-9-6-10(23-24(19,20)14(15,16)17)18-8(2)11(9)13(22-4)12(7)21-3/h5-6H,1-4H3
InChIKeyYFTXRYOQLVQKIQ-UHFFFAOYSA-N
MW365.33 g/mol
LogP3.10
Rot. Bonds4

About (7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate

(7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate (PubChem CID 137425656) has the molecular formula C14H14F3NO5S and a molecular weight of 365.33 g/mol. Its IUPAC name is (7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate
PubChem CID137425656
Molecular FormulaC14H14F3NO5S
Molecular Weight365.33 g/mol
Exact Mass365.05
IUPAC Name(7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate
SMILESCOc1c(C)cc2cc(OS(=O)(=O)C(F)(F)F)nc(C)c2c1OC
InChIInChI=1S/C14H14F3NO5S/c1-7-5-9-6-10(23-24(19,20)14(15,16)17)18-8(2)11(9)13(22-4)12(7)21-3/h5-6H,1-4H3
InChIKeyYFTXRYOQLVQKIQ-UHFFFAOYSA-N
XLogP3.10
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
(6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate
CID 58219895
(2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate
CID 146619372
(4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate
CID 89105593
(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
CID 59636363
[5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate
CID 87076985
2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid
CID 123591424
3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 10990645
(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 101194457
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 86674164
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
(6-methylpyridazin-3-yl) trifluoromethanesulfonate
CID 11806794

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate (CID 137425656) is (7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate is COc1c(C)cc2cc(OS(=O)(=O)C(F)(F)F)nc(C)c2c1OC.
What is the InChIKey of (7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate?
The InChIKey is YFTXRYOQLVQKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO5S/c1-7-5-9-6-10(23-24(19,20)14(15,16)17)18-8(2)11(9)13(22-4)12(7)21-3/h5-6H,1-4H3.
What are the key properties of (7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate?
(7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate has a molecular weight of 365.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 137425656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).