| SpectraBase Spectrum ID |
ItPTWnie6h6 |
| Name |
Benzenemethanol, .alpha.-[1-[(4-methylphenyl)sulfinyl]-2-propenyl]-4-nitro-, [.alpha.R*[S*(R*)]]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
331.087829201 u |
| Formula |
C17H17NO4S |
| InChI |
InChI=1S/C17H17NO4S/c1-3-16(23(22)15-10-4-12(2)5-11-15)17(19)13-6-8-14(9-7-13)18(20)21/h3-11,16-17,19H,1H2,2H3 |
| InChIKey |
BRJHPBKWDFIMAF-UHFFFAOYSA-N |
| Molecular Weight |
331.386 g/mol |
| SMILES |
C(S(C1=CC=C(C=C1)C)=O)(C(C1=CC=C(N(=O)=O)C=C1)O)C=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.926752 |
![Benzenemethanol, .alpha.-[1-[(4-methylphenyl)sulfinyl]-2-propenyl]-4-nitro-, [.alpha.R*[S*(R*)]]-](/api/spectrum/ItPTWnie6h6/structure.png?h=300&w=458 "Benzenemethanol, .alpha.-[1-[(4-methylphenyl)sulfinyl]-2-propenyl]-4-nitro-, [.alpha.R*[S*(R*)]]-")
