| SpectraBase Spectrum ID |
8n42a3H8dei |
| Name |
1H-Isoindole-5-carboxylic acid, 2,2'-(sulfonyldi-3,1-phenylene)bis[2,3-dihydro-1,3-dioxo- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
596.052565887 u |
| Formula |
C30H16N2O10S |
| InChI |
InChI=1S/C30H16N2O10S/c33-25-21-9-7-15(29(37)38)11-23(21)27(35)31(25)17-3-1-5-19(13-17)43(41,42)20-6-2-4-18(14-20)32-26(34)22-10-8-16(30(39)40)12-24(22)28(32)36/h1-14H,(H,37,38)(H,39,40) |
| InChIKey |
WIJCFWISMRFEAQ-UHFFFAOYSA-N |
| Molecular Weight |
596.522 g/mol |
| SMILES |
OC(C=1C=CC=2C(N(C=3C=C(S(C4=CC(N5C(C6=C(C=CC(C(O)=O)=C6)C5=O)=O)=CC=C4)(=O)=O)C=CC3)C(C2C1)=O)=O)=O |
| Spectrum/Structure Validation Score (Raman) |
0.924858 |
