toluene-4-sulfonic acid 3-[3-iodo-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine-5-yl]-phenyl ester
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Basic information
- Standard SMILES
Cc1ccc(S(=O)(=O)Oc2cccc(-c3cnc4c(c3)c(I)cn4S(=O)(=O)c3ccc(C)cc3)c2)cc1- InChIKey
XPUVGFOGNSOGRC-UHFFFAOYSA-N- Molecular formula
- C27H21IN2O5S2
- Average molar mass
- 644.5 g/mol
Names & identifiers
- Preferred name
- toluene-4-sulfonic acid 3-[3-iodo-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine-5-yl]-phenyl ester
- IUPAC
- [3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl] 4-methylbenzenesulfonate
Names & synonyms
SCHEMBL1516645XPUVGFOGNSOGRC-UHFFFAOYSA-Ntoluene-4-sulfonic acid 3-[3-iodo-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine-5-yl]-phenyl ester
Database identifiers
- PubChem CID
- 59699703
Properties
Computed structural propertiesFilling in
- XLogP
- 6.6
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 981
Related reactions
25 records
Compound notes
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