ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate

C12H10F3NO5S — CID 11573609

IUPACethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate
SMILESCCOC(=O)n1c(OS(=O)(=O)C(F)(F)F)cc2ccccc21
InChIInChI=1S/C12H10F3NO5S/c1-2-20-11(17)16-9-6-4-3-5-8(9)7-10(16)21-22(18,19)12(13,14)15/h3-7H,2H2,1H3
InChIKeySRISHOIOPCBVEC-UHFFFAOYSA-N
MW337.28 g/mol
LogP2.87
Rot. Bonds3

About ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate

ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate (PubChem CID 11573609) has the molecular formula C12H10F3NO5S and a molecular weight of 337.28 g/mol. Its IUPAC name is ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate
PubChem CID11573609
Molecular FormulaC12H10F3NO5S
Molecular Weight337.28 g/mol
Exact Mass337.02
IUPAC Nameethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate
SMILESCCOC(=O)n1c(OS(=O)(=O)C(F)(F)F)cc2ccccc21
InChIInChI=1S/C12H10F3NO5S/c1-2-20-11(17)16-9-6-4-3-5-8(9)7-10(16)21-22(18,19)12(13,14)15/h3-7H,2H2,1H3
InChIKeySRISHOIOPCBVEC-UHFFFAOYSA-N
XLogP2.87
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate (CID 11573609) is ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate is CCOC(=O)n1c(OS(=O)(=O)C(F)(F)F)cc2ccccc21.
What is the InChIKey of ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate?
The InChIKey is SRISHOIOPCBVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO5S/c1-2-20-11(17)16-9-6-4-3-5-8(9)7-10(16)21-22(18,19)12(13,14)15/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate?
ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate has a molecular weight of 337.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate is sourced from PubChem (CID 11573609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).