tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)

C102H99F12O15S3+3 — CID 159793283

IUPACtris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/3C18H13OS.3C16H20F4O4/c3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-13(17,18)12(21)24-14-4-9-2-10(5-14)16(11(3-9)6-14)22-7-15(19,20)8-23-16/h3*1-13H;3*9-11H,2-8H2,1H3/q3*+1;;;
InChIKeyNIVMVMGBQPZITI-UHFFFAOYSA-N
MW1889.08 g/mol
LogP24.09
Rot. Bonds9

About tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)

tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium) (PubChem CID 159793283) has the molecular formula C102H99F12O15S3+3 and a molecular weight of 1889.08 g/mol. Its IUPAC name is tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium).

Molecular Properties

Compound Nametris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)
PubChem CID159793283
Molecular FormulaC102H99F12O15S3+3
Molecular Weight1889.08 g/mol
Exact Mass1887.59
IUPAC Nametris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/3C18H13OS.3C16H20F4O4/c3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-13(17,18)12(21)24-14-4-9-2-10(5-14)16(11(3-9)6-14)22-7-15(19,20)8-23-16/h3*1-13H;3*9-11H,2-8H2,1H3/q3*+1;;;
InChIKeyNIVMVMGBQPZITI-UHFFFAOYSA-N
XLogP24.09
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001889.08
LogP ≤ 524.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

[5,5-Bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 157245716
4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium
CID 157251321
2,2-Difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 157341224
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;pentakis(10-phenylphenoxathiin-10-ium);1,1,2,2-tetrafluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate;1,1,2,2-tetrafluoro-5-(2-methylbutanoyloxy)pentane-1-sulfonate
CID 157728753
Tetrakis((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tetrakis(10-phenylphenoxathiin-10-ium)
CID 157919369
1,1-Difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium)
CID 158789962
2-[5,5-Difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[3-[2-[3'-(2,2-difluoropropanoyloxy)-5-fluorospiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-yl]-2,2-difluoroethoxy]-3-hydroxy-2-bicyclo[2.2.1]heptanyl] 2,2-difluoropropanoate;methane;tris(10-phenylphenoxathiin-10-ium);(9,9,10,10-tetrafluoro-7,12-dioxaspiro[5.6]dodecan-5-yl) 2,2-difluoropropanoate;dihydrate
CID 159555221
Tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
CID 159626320
[2-[[4-(1-Ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium)
CID 159831445
1,1-Difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(10-phenylphenoxathiin-10-ium)
CID 160330867
[3-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[2-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 160460864
[2-[[5-(1-Ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(4-phenyl-1,4-oxathian-4-ium);10-phenylphenoxathiin-10-ium
CID 160578009

Frequently Asked Questions

What is the IUPAC name of tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)?
The IUPAC name of tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium) (CID 159793283) is tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium).
What is the SMILES notation for tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)?
The canonical SMILES for tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium) is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)?
The InChIKey is NIVMVMGBQPZITI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H13OS.3C16H20F4O4/c3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-13(17,18)12(21)24-14-4-9-2-10(5-14)16(11(3-9)6-14)22-7-15(19,20)8-23-16/h3*1-13H;3*9-11H,2-8H2,1H3/q3*+1;;;.
What are the key properties of tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)?
tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium) has a molecular weight of 1889.08 g/mol, XLogP of 24.09, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 159793283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).