sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride

C68H48ClF34NaO14S4 — CID 157193445

IUPACsodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride
SMILESCl.O=C(COCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)OCC(F)(F)SOO[O-].O=C(COCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)OCC(F)(F)SOO[O-].[H-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C16H9F17O7S.ClH.Na.H/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*17-6(18,41-40-39-35)4-37-5(34)3-36-1-2-38-10-14(28,29)7(19)11(22,23)8(20,15(10,30)31)13(26,27)9(21,12(7,24)25)16(10,32)33;;;/h2*1-15H;2*35H,1-4H2;1H;;/q2*+1;;;;+1;-1/p-2
InChIKeyPPZALNMBGMPBRT-UHFFFAOYSA-L
MW1921.76 g/mol
LogP14.59
Rot. Bonds28

About sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride

sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride (PubChem CID 157193445) has the molecular formula C68H48ClF34NaO14S4 and a molecular weight of 1921.76 g/mol. Its IUPAC name is sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride.

Molecular Properties

Compound Namesodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride
PubChem CID157193445
Molecular FormulaC68H48ClF34NaO14S4
Molecular Weight1921.76 g/mol
Exact Mass1920.10
IUPAC Namesodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride
SMILESCl.O=C(COCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)OCC(F)(F)SOO[O-].O=C(COCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)OCC(F)(F)SOO[O-].[H-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C16H9F17O7S.ClH.Na.H/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*17-6(18,41-40-39-35)4-37-5(34)3-36-1-2-38-10-14(28,29)7(19)11(22,23)8(20,15(10,30)31)13(26,27)9(21,12(7,24)25)16(10,32)33;;;/h2*1-15H;2*35H,1-4H2;1H;;/q2*+1;;;;+1;-1/p-2
InChIKeyPPZALNMBGMPBRT-UHFFFAOYSA-L
XLogP14.59
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001921.76
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride?
The IUPAC name of sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride (CID 157193445) is sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride.
What is the SMILES notation for sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride?
The canonical SMILES for sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride is Cl.O=C(COCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)OCC(F)(F)SOO[O-].O=C(COCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)OCC(F)(F)SOO[O-].[H-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride?
The InChIKey is PPZALNMBGMPBRT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.2C16H9F17O7S.ClH.Na.H/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*17-6(18,41-40-39-35)4-37-5(34)3-36-1-2-38-10-14(28,29)7(19)11(22,23)8(20,15(10,30)31)13(26,27)9(21,12(7,24)25)16(10,32)33;;;/h2*1-15H;2*35H,1-4H2;1H;;/q2*+1;;;;+1;-1/p-2.
What are the key properties of sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride?
sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride has a molecular weight of 1921.76 g/mol, XLogP of 14.59, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]acetate);hydride;bis(triphenylsulfanium);hydrochloride is sourced from PubChem (CID 157193445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).