HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-(Fluorsulfonyl)benzoesure
3-(fluorosulphonyl)benzoic acid · Benzoic acid, 3-(fluorosulfonyl)- · 3-(Fluorosulfonyl)benzoic acid 95% (HPLC)
Identifikatoren & physikalische Daten
| CAS No. | 454-95-5 |
|---|---|
| Summenformel | C7H5FO4S |
| Durchschnittliche Molmasse | 204,18 g/mol |
| Monoisotopische Masse | 203,98925797 g/mol |
| SMILES | O=C(O)c1cccc(S(=O)(=O)F)c1 |
| InChIKey | VWYMBWGOJRULOV-UHFFFAOYSA-N |
| PubChem CID | 67992 |
| ChEMBL | CHEMBL99106 |
| EC No. | 207-232-3 |
| DTXSID | DTXSID20196499 |
| Lokaler Name | 3-(Fluorsulfonyl)benzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 79,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 292 |
| Schmelzpunkt | 147-153°C |
| Siedepunkt | 358.8±25.0 °C(Predicted) |
| Dichte | 1.538±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.40±0.10(Predicted) |
| Farbe | White to Pale Yellow |
| InChI | 1S/C7H5FO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) |
| InChIKey | VWYMBWGOJRULOV-UHFFFAOYSA-N |
| SMILES | O=S(C1=CC(C(O)=O)=CC=C1)(F)=O |
Sicherheit & Vorschriften
| GHS-Einstufung | 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 1759 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
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.