2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate

C15H14F3NO6S — CID 154008814

IUPAC2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate
SMILESCC(C)COC(=O)c1[nH]c(=O)c2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H14F3NO6S/c1-8(2)7-24-14(21)11-12(25-26(22,23)15(16,17)18)9-5-3-4-6-10(9)13(20)19-11/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyCYTCQDLDGLWFIA-UHFFFAOYSA-N
MW393.34 g/mol
LogP2.57
Rot. Bonds5

About 2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate

2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate (PubChem CID 154008814) has the molecular formula C15H14F3NO6S and a molecular weight of 393.34 g/mol. Its IUPAC name is 2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate
PubChem CID154008814
Molecular FormulaC15H14F3NO6S
Molecular Weight393.34 g/mol
Exact Mass393.05
IUPAC Name2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate
SMILESCC(C)COC(=O)c1[nH]c(=O)c2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H14F3NO6S/c1-8(2)7-24-14(21)11-12(25-26(22,23)15(16,17)18)9-5-3-4-6-10(9)13(20)19-11/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyCYTCQDLDGLWFIA-UHFFFAOYSA-N
XLogP2.57
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate (CID 154008814) is 2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate is CC(C)COC(=O)c1[nH]c(=O)c2ccccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate?
The InChIKey is CYTCQDLDGLWFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO6S/c1-8(2)7-24-14(21)11-12(25-26(22,23)15(16,17)18)9-5-3-4-6-10(9)13(20)19-11/h3-6,8H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate?
2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate has a molecular weight of 393.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 154008814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).