AMMONIUM BIS(2-(N-ETHYL(PERFLUOROOCTANE)SULFONAMIDO)ETHYL) PHOSPHATE
General Information
| Mainterm | AMMONIUM BIS(2-(N-ETHYL(PERFLUOROOCTANE)SULFONAMIDO)ETHYL) PHOSPHATE |
| CAS Reg.No.(or other ID) | 30381-98-7 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 161663 |
| IUPAC Name | azanium;bis[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl] phosphate |
| InChI | InChI=1S/C24H19F34N2O8PS2.H3N/c1-3-59(70(63,64)23(55,56)19(45,46)15(37,38)11(29,30)9(25,26)13(33,34)17(41,42)21(49,50)51)5-7-67-69(61,62)68-8-6-60(4-2)71(65,66)24(57,58)20(47,48)16(39,40)12(31,32)10(27,28)14(35,36)18(43,44)22(52,53)54;/h3-8H2,1-2H3,(H,61,62);1H3 |
| InChI Key | QHCFFPIOMPVULC-UHFFFAOYSA-N |
| Canonical SMILES | CCN(CCOP(=O)([O-])OCCN(CC)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[NH4+] |
| Molecular Formula | C24H22F34N3O8PS2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 1221.492 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 44 |
| Rotatable Bond Count | 26 |
| Complexity | 2000.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 P c J g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H w Q Q Q C A A C A D h w B Y C A A I A A R I A Q A A A A P B A A A A A A A A A A A A I A A A C A A I A A A A A A A A A A A C Q A A E A g I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 151.0 |
| Monoisotopic Mass | 1221.004 |
| Exact Mass | 1221.004 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 72 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem