tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate

C13H13F3N2O5S — CID 54533813

IUPACtert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C13H13F3N2O5S/c1-12(2,3)22-11(19)18-10-6-9(5-4-8(10)7-17-18)23-24(20,21)13(14,15)16/h4-7H,1-3H3
InChIKeyYYJZIPONRAWASO-UHFFFAOYSA-N
MW366.32 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate

tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate (PubChem CID 54533813) has the molecular formula C13H13F3N2O5S and a molecular weight of 366.32 g/mol. Its IUPAC name is tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate
PubChem CID54533813
Molecular FormulaC13H13F3N2O5S
Molecular Weight366.32 g/mol
Exact Mass366.05
IUPAC Nametert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C13H13F3N2O5S/c1-12(2,3)22-11(19)18-10-6-9(5-4-8(10)7-17-18)23-24(20,21)13(14,15)16/h4-7H,1-3H3
InChIKeyYYJZIPONRAWASO-UHFFFAOYSA-N
XLogP3.05
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate
CID 177099779
tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate
CID 168899182
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate
CID 171615105
1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-7-carboxylic acid
CID 138754350
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate
CID 118987115
tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate
CID 172532327
2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid
CID 129056888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate (CID 54533813) is tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2ccc(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate?
The InChIKey is YYJZIPONRAWASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O5S/c1-12(2,3)22-11(19)18-10-6-9(5-4-8(10)7-17-18)23-24(20,21)13(14,15)16/h4-7H,1-3H3.
What are the key properties of tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate?
tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate has a molecular weight of 366.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate is sourced from PubChem (CID 54533813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).