2-Chloro-4-(trifluoromethyl)benzene-1-sulfonamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03181 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5ClF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Chloro-4-(trifluoromethyl)benzene-1-sulfonamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | |
|---|---|---|---|
| 16 | 7.854 | 9.162 | 1.821 |
| 17 | 0 | 8.227 | 0 |
| 18 | 0 | 0 | 8.052 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.84453 | 0.488281 | standard |
| 7.84724 | 0.491942 | standard |
| 7.85981 | 0.537355 | standard |
| 7.86239 | 0.534155 | standard |
| 8.05054 | 1.00003 | standard |
| 8.05324 | 1.00003 | standard |
| 8.21986 | 0.850249 | standard |
| 8.23513 | 0.785018 | standard |
| 7.68991 | 0.186226 | standard |
| 7.72453 | 0.21703 | standard |
| 7.95246 | 0.768487 | standard |
| 8.0356 | 1.0 | standard |
| 8.14567 | 0.982334 | standard |
| 8.37296 | 0.300124 | standard |
| 7.74992 | 0.272155 | standard |
| 7.77476 | 0.310241 | standard |
| 7.90267 | 0.568464 | standard |
| 7.92674 | 0.704531 | standard |
| 8.03998 | 1.0 | standard |
| 8.06413 | 0.842462 | standard |
| 8.16634 | 0.993619 | standard |
| 8.31825 | 0.450591 | standard |
| 7.77821 | 0.32218 | standard |
| 7.79729 | 0.359767 | standard |
| 7.89257 | 0.566126 | standard |
| 7.91151 | 0.660145 | standard |
| 8.04259 | 1.0 | standard |
| 8.06154 | 0.871508 | standard |
| 8.17883 | 0.968208 | standard |
| 8.29297 | 0.529463 | standard |
| 7.78735 | 0.342858 | standard |
| 7.80444 | 0.379742 | standard |
| 7.88901 | 0.568753 | standard |
| 7.90603 | 0.64975 | standard |
| 8.04353 | 1.0 | standard |
| 8.06058 | 0.889832 | standard |
| 8.18336 | 0.956578 | standard |
| 8.2849 | 0.563967 | standard |
| 7.79446 | 0.356661 | standard |
| 7.80999 | 0.392328 | standard |
| 7.88596 | 0.564096 | standard |
| 7.90144 | 0.634829 | standard |
| 8.04432 | 1.0 | standard |
| 8.05978 | 0.899469 | standard |
| 8.18713 | 0.9454 | standard |
| 8.27856 | 0.58727 | standard |
| 7.82535 | 0.42461 | standard |
| 7.83334 | 0.449351 | standard |
| 7.87117 | 0.540906 | standard |
| 7.87902 | 0.569568 | standard |
| 8.04799 | 1.00001 | standard |
| 8.0559 | 0.94757 | standard |
| 8.20583 | 0.88555 | standard |
| 8.25159 | 0.697494 | standard |
| 7.83515 | 0.453211 | standard |
| 7.84043 | 0.472164 | standard |
| 7.86556 | 0.530096 | standard |
| 7.87097 | 0.547255 | standard |
| 8.04927 | 1.0 | standard |
| 8.05461 | 0.964628 | standard |
| 8.21267 | 0.864492 | standard |
| 8.24317 | 0.73724 | standard |
| 7.83989 | 0.465642 | standard |
| 7.84389 | 0.481295 | standard |
| 7.8628 | 0.530855 | standard |
| 7.86667 | 0.542208 | standard |
| 8.04993 | 1.00008 | standard |
| 8.05392 | 0.97336 | standard |
| 8.21619 | 0.851887 | standard |
| 8.2391 | 0.755813 | standard |
| 7.8427 | 0.488684 | standard |
| 7.8458 | 0.492135 | standard |
| 7.86093 | 0.535736 | standard |
| 7.86415 | 0.5325 | standard |
| 8.05028 | 1.00012 | standard |
| 8.0535 | 1.00012 | standard |
| 8.21838 | 0.855287 | standard |
| 8.23672 | 0.77716 | standard |
| 7.84453 | 0.488281 | standard |
| 7.84724 | 0.491942 | standard |
| 7.85981 | 0.537356 | standard |
| 7.86239 | 0.534155 | standard |
| 8.05054 | 1.00003 | standard |
| 8.05324 | 1.00003 | standard |
| 8.21986 | 0.850245 | standard |
| 8.23513 | 0.785013 | standard |
| 7.8459 | 0.491178 | standard |
| 7.84815 | 0.494663 | standard |
| 7.85899 | 0.528862 | standard |
| 7.86123 | 0.525622 | standard |
| 8.05082 | 1.00026 | standard |
| 8.05306 | 1.00026 | standard |
| 8.22085 | 0.839841 | standard |
| 8.23394 | 0.7843 | standard |
| 7.84639 | 0.499117 | standard |
| 7.84845 | 0.502562 | standard |
| 7.85857 | 0.528161 | standard |
| 7.86076 | 0.52474 | standard |
| 8.05079 | 1.00082 | standard |
| 8.05298 | 1.00082 | standard |
| 8.22125 | 0.846413 | standard |
| 8.23355 | 0.794035 | standard |
| 7.84687 | 0.493681 | standard |
| 7.84887 | 0.497298 | standard |
| 7.85827 | 0.527232 | standard |
| 7.86026 | 0.523836 | standard |
| 8.05089 | 1.00083 | standard |
| 8.05289 | 1.00083 | standard |
| 8.22165 | 0.839705 | standard |
| 8.23315 | 0.790898 | standard |
| 7.84765 | 0.495233 | standard |
| 7.84937 | 0.498679 | standard |
| 7.85775 | 0.517317 | standard |
| 7.85959 | 0.513822 | standard |
| 8.05108 | 1.00069 | standard |
| 8.0528 | 1.00069 | standard |
| 8.22224 | 0.83084 | standard |
| 8.23246 | 0.787774 | standard |
| 7.84794 | 0.495833 | standard |
| 7.84957 | 0.499286 | standard |
| 7.85756 | 0.524497 | standard |
| 7.85919 | 0.521222 | standard |
| 8.05108 | 1.00048 | standard |
| 8.0527 | 1.00048 | standard |
| 8.22254 | 0.830411 | standard |
| 8.23216 | 0.789586 | standard |
| 7.84824 | 0.496365 | standard |
| 7.84978 | 0.499775 | standard |
| 7.85734 | 0.514938 | standard |
| 7.85901 | 0.511431 | standard |
| 8.05117 | 1.00036 | standard |
| 8.05271 | 1.00036 | standard |
| 8.22274 | 0.828357 | standard |
| 8.23196 | 0.789605 | standard |
| 7.8495 | 0.508263 | standard |
| 7.8507 | 0.51169 | standard |
| 7.85653 | 0.511692 | standard |
| 7.85774 | 0.508265 | standard |
| 8.05134 | 1.00003 | standard |
| 8.05254 | 1.00003 | standard |
| 8.22383 | 0.811941 | standard |
| 8.23087 | 0.811939 | standard |