SpectraBase Spectrum ID |
KiVvQHDbhp1 |
Name |
(S,R)-[2-Tert-butyl-4-(3,4,5-trimethoxyphenyl)-4-oxobut-1-yl]phenylsulfone samp-hydrazone |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
546.276358248 u |
Formula |
C29H42N2O6S |
InChI |
InChI=1S/C29H42N2O6S/c1-29(2,3)22(20-38(32,33)24-13-9-8-10-14-24)18-25(30-31-15-11-12-23(31)19-34-4)21-16-26(35-5)28(37-7)27(17-21)36-6/h8-10,13-14,16-17,22-23H,11-12,15,18-20H2,1-7H3/b30-25-/t22-,23-/m0/s1 |
InChIKey |
KHLATMMGSXVNPY-QGTWUVEHSA-N |
Molecular Weight |
546.723 g/mol |
SMILES |
C(S(=O)(=O)C=1C=CC=CC1)[C@](C\C(=N\N1[C@](COC)(CCC1)[H])C1=CC(OC)=C(C(=C1)OC)OC)(C(C)(C)C)[H] |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.805795 |