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| CAS No.: | 67969-69-1 |
|---|---|
| Name: | Diammonium N-ethylheptadecafluoro-N-[2-(phosphonatooxy)ethyl]octanesulfonamidate |
| Molecular Structure: | |
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| Formula: | C12H17F17N3O6PS |
| Molecular Weight: | 685.29 |
| Synonyms: | Perfluoro alkyl organic phosphate; |
| EINECS: | 267-977-5 |
| Density: | 1.743g/cm3 |
| Boiling Point: | 422.1 °C at 760 mmHg |
| Flash Point: | 209.1 °C |
| PSA: | 127.99000 |
| LogP: | 7.42390 |
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Specification
The Diammonium N-ethylheptadecafluoro-N-[2-(phosphonatooxy)ethyl]octanesulfonamidate, with the CAS registry number of 67969-69-1, is also known as Perfluoro alkyl organic phosphate. It belongs to the product category of Organics. Its EINECS registry number is 267-977-5. This chemical's molecular formula is C12H17F17N3O6PS and molecular weight is 685.29. What's more, its IUPAC name is Azane; 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl dihydrogen phosphate. This chemical's classification code is TSCA Flag S [Substance is identified in a proposed or final SNUR (Significant New Use Rule) under TSCA].
Physical properties about the Diammonium N-ethylheptadecafluoro-N-[2-(phosphonatooxy)ethyl]octanesulfonamidate are: (1)ACD/LogP: 7.78; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.43; (4)ACD/LogD (pH 7.4): 3.5; (5)ACD/BCF (pH 5.5): 216.06; (6)ACD/BCF (pH 7.4): 25.21; (7)ACD/KOC (pH 5.5): 182.21; (8)ACD/KOC (pH 7.4): 21.26; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 100.33 Å2; (13)Flash Point: 209.1 °C; (14)Enthalpy of Vaporization: 74.18 kJ/mol; (15)Boiling Point: 422.1 °C at 760 mmHg; (16)Vapour Pressure: 2.61E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES:FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N(CCOP(=O)(O)O)CC.N.N
(2) InChI:InChI=1/C12H11F17NO6PS.2H3N/c1-2-30(3-4-36-37(31,32)33)38(34,35)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27;;/h2-4H2,1H3,(H2,31,32,33);2*1H3
(3) InChIKey:QANWDYJVELNYTF-UHFFFAOYAL