1H-pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate

• ChemBase ID: 23842
• Molecular Formular: C8H5F3N2O3S
• Molecular Mass: 266.1971096
• Monoisotopic Mass: 265.99729769
• SMILES: c1cnc2c(c1OS(=O)(=O)C(F)(F)F)cc[nH]2
• Canonical SMILES: O=S(=O)(C(F)(F)F)Oc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C8H5F3N2O3S/c9-8(10,11)17(14,15)16-6-2-4-13-7-5(6)1-3-12-7/h1-4H,(H,12,13)
• InChIKey: LRYTVOHQGBBSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
• Synonyms: 1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate; 1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate

Database IDs

• CAS Number: 479552-94-8
• MDL Number: MFCD09763669
• PubChem SID: 160987149
• PubChem CID: 22477395

CALCULATED PROPERTIES

• Acid pKa: 13.921225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3858469
• LogD (pH = 7.4): 2.4318814
• Log P: 2.4325078
• Molar Refractivity: 50.124 cm^3
• Polarizability: 20.296095 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H5F3N2O3S

DETAILS

Sigma Aldrich - ADE000954

Other Notes
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