1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 3-[[(trifluoromethyl)sulfonyl]oxy]-, methyl ester

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Basic information

CAS: 1204475-94-4
Standard SMILES: COC(=O)c1[nH]c2ncccc2c1OS(=O)(=O)C(F)(F)F
InChIKey: ABIAQIGMIXMYMR-UHFFFAOYSA-N
Molecular formula: C10H7F3N2O5S
Average molar mass: 324.24 g/mol
Monoisotopic mass: 324.00277699

Names & identifiers

Preferred name: 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 3-[[(trifluoromethyl)sulfonyl]oxy]-, methyl ester
IUPAC: methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

Names & synonyms

1204475-94-41H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 3-[[(trifluoromethyl)sulfonyl]oxy]-, methyl esterSCHEMBL16497369ABIAQIGMIXMYMR-UHFFFAOYSA-NDTXSID6011333871H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid,3-[[(trifluoromethyl)sulfonyl]oxy]-,methyl esterMethyl 3-[(trifluoromethanesulfonyl)oxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylateMethyl 3-[[(trifluoromethyl)sulfonyl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

Database identifiers

CAS: 1204475-94-4
PubChem CID: 58563166
DTXSID: DTXSID601133387

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 107 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 504

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Compound notes

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