calcium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecakis(fluoranyl)octanoate hydrate

Systemtic Name: calcium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecakis(fluoranyl)octanoate hydrate Openeye Name: calcium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate hydrate CAS Name: calcium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate hydrate IUPAC Name: calcium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate hydrate Traditional Name: calcium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorocaprylate hydrate Formula: C16H2CaF30O5 MolecularWeight: 884.214176

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Descriptors Computed from Structure

Canonical SMILES:

C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].O.[Ca+2]

Isomeric SMILES

C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].O.[Ca+2]

InChI

InChI=1S/2C8HF15O2.Ca.H2O/c2*9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;;/h2*(H,24,25);;1H2/q;;+2;/p-2