1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium

C154H188F12O20S6+6 — CID 160660622

IUPAC1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.COC(=O)C(C)(F)F.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.C18H15S.3C14H20F2O3.C14H20F2O2.C13H16F2O3.2C12H15OS.C11H15S.C10H13OS.C4H6F2O2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-4(5,6)3(7)8-2/h1-13H;1-15H;3*9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;7-9H,2-6H2,1H3;2*1-3,6-7H,4-5,8-10H2;1,3-4,7-8H,2,5-6,9-10H2;1-5H,6-9H2;1-2H3/q2*+1;;;;;;4*+1;
InChIKeyRLPWDPPPTJVPTP-UHFFFAOYSA-N
MW2779.56 g/mol
LogP32.87
Rot. Bonds27

About 1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium

1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium (PubChem CID 160660622) has the molecular formula C154H188F12O20S6+6 and a molecular weight of 2779.56 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium
PubChem CID160660622
Molecular FormulaC154H188F12O20S6+6
Molecular Weight2779.56 g/mol
Exact Mass2777.18
IUPAC Name1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.COC(=O)C(C)(F)F.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.C18H15S.3C14H20F2O3.C14H20F2O2.C13H16F2O3.2C12H15OS.C11H15S.C10H13OS.C4H6F2O2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-4(5,6)3(7)8-2/h1-13H;1-15H;3*9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;7-9H,2-6H2,1H3;2*1-3,6-7H,4-5,8-10H2;1,3-4,7-8H,2,5-6,9-10H2;1-5H,6-9H2;1-2H3/q2*+1;;;;;;4*+1;
InChIKeyRLPWDPPPTJVPTP-UHFFFAOYSA-N
XLogP32.87
TPSA288.16 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002779.56
LogP ≤ 532.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium with MolForge

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Related Compounds

1,1,3,3,3-Pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;10-phenylphenoxathiin-5-ium
CID 88313228
3-[2-[2,2-Bis[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxymethyl]-3-[2-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]ethoxy]propoxy]ethoxy]propyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679424
[3-[3-[3-[1-[2-[[3-(2,3-Dihydroxypropoxy)-2-[3-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-3-hydroxypropoxy]-2-hydroxypropoxy]propoxy]methyl]-2-[[3-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]-2-[3-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propoxy]methyl]butoxy]-3-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679426
4-[2,2-Bis[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxymethyl]butoxy]butyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679428
2-[2-[3-[2-[2-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxy]-2,2-bis[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679433
1-Adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium)
CID 157214217
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
1-Adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium)
CID 157312308
2-[3-(2-Methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
CID 157429231
(4-Hydroxyphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 157529234
Butan-2-ylbenzene;4-butan-2-ylphenol;1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;10-phenylphenoxathiin-10-ium
CID 157558946
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

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium?
The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium (CID 160660622) is 1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium is CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.COC(=O)C(C)(F)F.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium?
The InChIKey is RLPWDPPPTJVPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13OS.C18H15S.3C14H20F2O3.C14H20F2O2.C13H16F2O3.2C12H15OS.C11H15S.C10H13OS.C4H6F2O2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-4(5,6)3(7)8-2/h1-13H;1-15H;3*9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;7-9H,2-6H2,1H3;2*1-3,6-7H,4-5,8-10H2;1,3-4,7-8H,2,5-6,9-10H2;1-5H,6-9H2;1-2H3/q2*+1;;;;;;4*+1;.
What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium?
1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium has a molecular weight of 2779.56 g/mol, XLogP of 32.87, 27 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium is sourced from PubChem (CID 160660622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).