2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium)

C133H110F24I2O16S5 — CID 158193373

IUPAC2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium)
SMILESCC(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-].CC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(=O)[O-].O=C(O)c1cc(I)cc(I)c1[O-].O=C([O-])C(F)(F)OC12CC3CC(CC(C3)C1)C2.O=C1CCC(C(F)(F)C(=O)[O-])C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/5C18H15S.C12H16F2O3.C11H8F12O4.C7H8F2O3.C7H4I2O3.C6H4F8O3/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,10(15)16)17-11-4-7-1-8(5-11)3-9(2-7)6-11;1-6(12,13)10(20,21)7(14,15)2-3-27-5(26)9(18,19)11(22,23)8(16,17)4(24)25;8-7(9,6(11)12)4-1-2-5(10)3-4;8-3-1-4(7(11)12)6(10)5(9)2-3;1-3(7,8)17-6(13,14)5(11,12)4(9,10)2(15)16/h5*1-15H;7-9H,1-6H2,(H,15,16);2-3H2,1H3,(H,24,25);4H,1-3H2,(H,11,12);1-2,10H,(H,11,12);1H3,(H,15,16)/q5*+1;;;;;/p-5
InChIKeyGAAPYKCOQMXLOU-UHFFFAOYSA-I
MW2834.42 g/mol
LogP30.36
Rot. Bonds35

About 2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium)

2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium) (PubChem CID 158193373) has the molecular formula C133H110F24I2O16S5 and a molecular weight of 2834.42 g/mol. Its IUPAC name is 2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium)
PubChem CID158193373
Molecular FormulaC133H110F24I2O16S5
Molecular Weight2834.42 g/mol
Exact Mass2832.41
IUPAC Name2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium)
SMILESCC(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-].CC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(=O)[O-].O=C(O)c1cc(I)cc(I)c1[O-].O=C([O-])C(F)(F)OC12CC3CC(CC(C3)C1)C2.O=C1CCC(C(F)(F)C(=O)[O-])C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/5C18H15S.C12H16F2O3.C11H8F12O4.C7H8F2O3.C7H4I2O3.C6H4F8O3/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,10(15)16)17-11-4-7-1-8(5-11)3-9(2-7)6-11;1-6(12,13)10(20,21)7(14,15)2-3-27-5(26)9(18,19)11(22,23)8(16,17)4(24)25;8-7(9,6(11)12)4-1-2-5(10)3-4;8-3-1-4(7(11)12)6(10)5(9)2-3;1-3(7,8)17-6(13,14)5(11,12)4(9,10)2(15)16/h5*1-15H;7-9H,1-6H2,(H,15,16);2-3H2,1H3,(H,24,25);4H,1-3H2,(H,11,12);1-2,10H,(H,11,12);1H3,(H,15,16)/q5*+1;;;;;/p-5
InChIKeyGAAPYKCOQMXLOU-UHFFFAOYSA-I
XLogP30.36
TPSA282.71 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002834.42
LogP ≤ 530.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium) with MolForge

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Related Compounds

3-(Adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)
CID 157482569
2-Hydroxybenzoic acid;(4-iodophenyl)-diphenylsulfanium;4-oxoadamantane-1-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium
CID 157546842
Adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;2-carboxyphenolate;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)
CID 157640319
Adamantane-1-carboxylate;2-carboxyphenolate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 157973000
Adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)
CID 158543897
2,2-Difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxy]acetate;2,2-difluoro-2-[4-iodo-2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-triiodophenoxy)ethoxy]acetate;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;tetrakis(triphenylsulfanium)
CID 159471761
3-(Adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)
CID 159970413
2-(1-Adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)
CID 161076465
3-(Adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)
CID 161377071
Adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;3,3-difluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)
CID 162123423

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium)?
The IUPAC name of 2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium) (CID 158193373) is 2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium).
What is the SMILES notation for 2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium)?
The canonical SMILES for 2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium) is CC(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-].CC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(=O)[O-].O=C(O)c1cc(I)cc(I)c1[O-].O=C([O-])C(F)(F)OC12CC3CC(CC(C3)C1)C2.O=C1CCC(C(F)(F)C(=O)[O-])C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium)?
The InChIKey is GAAPYKCOQMXLOU-UHFFFAOYSA-I. The full InChI is InChI=1S/5C18H15S.C12H16F2O3.C11H8F12O4.C7H8F2O3.C7H4I2O3.C6H4F8O3/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,10(15)16)17-11-4-7-1-8(5-11)3-9(2-7)6-11;1-6(12,13)10(20,21)7(14,15)2-3-27-5(26)9(18,19)11(22,23)8(16,17)4(24)25;8-7(9,6(11)12)4-1-2-5(10)3-4;8-3-1-4(7(11)12)6(10)5(9)2-3;1-3(7,8)17-6(13,14)5(11,12)4(9,10)2(15)16/h5*1-15H;7-9H,1-6H2,(H,15,16);2-3H2,1H3,(H,24,25);4H,1-3H2,(H,11,12);1-2,10H,(H,11,12);1H3,(H,15,16)/q5*+1;;;;;/p-5.
What are the key properties of 2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium)?
2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium) has a molecular weight of 2834.42 g/mol, XLogP of 30.36, 35 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium) is sourced from PubChem (CID 158193373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).