化工社化工社 化学情報印刷レポート · 研究参考用
4-(アセチルアミノ)ベンゼンスルホニルフルオリド
4-(アセチルアミノ)ベンゼンスルホニルフルオリド · N-ACETYLSULFANILYL FLUORIDE · p-Acetamidobenzenesulfonyl fluoride · 4-acetamidobenzenesulfonyl fluoride · p-acetamidobenzenesulphonyl fluoride · 4-Acetamidobenzene-1-sulfonyl fluoride · 4-(Acetylamino)benzenesulfonyl fluoride · Benzenesulfonyl fluoride, 4-(acetylamino)-
識別子と物理属性
| CAS No. | 329-20-4 |
|---|---|
| 分子式 | C8H8FNO3S |
| 平均分子量 | 217.22 g/mol |
| 単同位体質量 | 217.02089245 g/mol |
| SMILES | CC(=O)Nc1ccc(S(=O)(=O)F)cc1 |
| InChIKey | HRQHLUBMODFETM-UHFFFAOYSA-N |
| PubChem CID | 67608 |
| EC No. | 206-343-4 |
| DTXSID | DTXSID1059818 |
| 現地名 | 4-(アセチルアミノ)ベンゼンスルホニルフルオリド |
化学・物理的性質
| XLogP | 2.2 |
|---|---|
| 極性表面積 | 71.6 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 2 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 301 |
| LogP（分配係数） | 2.17 |
| 融点 | 173-178 °C |
| 沸点 | 386.0±25.0 °C(Predicted) |
| 密度 | 1.417±0.06 g/cm3(Predicted) |
| pKa（酸解離定数） | 13.82±0.70(Predicted) |
| 外観・状態 | solid |
| InChI | InChI=1S/C8H8FNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11) |
| InChIKey | HRQHLUBMODFETM-UHFFFAOYSA-N |
| SMILES | C1(S(F)(=O)=O)=CC=C(NC(C)=O)C=C1 |
| EPAの化学物質情報 | Benzenesulfonyl fluoride, 4-(acetylamino)- (329-20-4) |
安全性と法規制
| GHS 分類 | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| TSCA 収載状態 | TSCA listed |
用途
使用
Sulfonyl fluoride motif can be used as a connector for the assembly of -SO2- linked small molecules with proteins or nucleic acids. This new click chemistry approach through sulfates is a complimentary approach to using amides and phosphate groups as linkers.