| CAS Number | 1400644-83-8 |
| Catalog Number | AG009X60(AGN-PC-0WQWSW) |
| Chemical Name | 3-(Phthalimidomethylcarbonyl)-1-tosylpyrrole |
| IUPAC Name | 2-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione |
| InChI | InChI=1S/C21H16N2O5S/c1-14-6-8-16(9-7-14)29(27,28)22-11-10-15(12-22)19(24)13-23-20(25)17-4-2-3-5-18(17)21(23)26/h2-12H,13H2,1H3 |
| InChI Key | MXRTYTAKNOBARQ-UHFFFAOYSA-N |
| MDL Number | MFCD22421504 |
| Molecular Formula | C21H16N2O5S |
| Molecular Weight | 408.4271 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C(=O)CN1C(=O)c2c(C1=O)cccc2 |
| Synonyms | 3-(Phthalimidomethylcarbonyl)-1-tosylpyrrole,
1400644-83-8,
ZINC95495566,
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| Complexity | 757 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 408.078g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 408.428g/mol |
| Monoisotopic Mass | 408.078g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 102A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
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