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

C131H157F10O16S5+5 — CID 159963420

IUPAC1-adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium
SMILESCC(F)(F)C(=O)OCC12CC3CC(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.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+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.C18H15S.2C14H20F2O3.C14H18F2O3.C14H20F2O2.2C12H15OS.C11H15S.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;2*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(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;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;1-4(5,6)3(7)8-2/h1-13H;1-15H;2*9-10,18H,2-8H2,1H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;2*1-3,6-7H,4-5,8-10H2;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q2*+1;;;;;3*+1;
InChIKeyODPSUANDTOLLEQ-UHFFFAOYSA-N
MW2338.00 g/mol
LogP28.91
Rot. Bonds24

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

1-adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium (PubChem CID 159963420) has the molecular formula C131H157F10O16S5+5 and a molecular weight of 2338.00 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;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;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium
PubChem CID159963420
Molecular FormulaC131H157F10O16S5+5
Molecular Weight2338.00 g/mol
Exact Mass2335.99
IUPAC Name1-adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium
SMILESCC(F)(F)C(=O)OCC12CC3CC(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.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+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.C18H15S.2C14H20F2O3.C14H18F2O3.C14H20F2O2.2C12H15OS.C11H15S.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;2*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(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;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;1-4(5,6)3(7)8-2/h1-13H;1-15H;2*9-10,18H,2-8H2,1H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;2*1-3,6-7H,4-5,8-10H2;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q2*+1;;;;;3*+1;
InChIKeyODPSUANDTOLLEQ-UHFFFAOYSA-N
XLogP28.91
TPSA232.40 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.00
LogP ≤ 528.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;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-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
Bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium
CID 157806817
1-Adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium)
CID 157894008
Bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);tetrakis((3-hydroxy-1-adamantyl)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
CID 157917100
4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;tetrakis((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;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158036426
Tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium
CID 158194141
2,2-Difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;tetrakis(10-phenylphenoxathiin-10-ium)
CID 158335642
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

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;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;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium (CID 159963420) is 1-adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;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;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;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;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;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)OCC12CC3CC(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.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+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium?
The InChIKey is ODPSUANDTOLLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13OS.C18H15S.2C14H20F2O3.C14H18F2O3.C14H20F2O2.2C12H15OS.C11H15S.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;2*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(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;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;1-4(5,6)3(7)8-2/h1-13H;1-15H;2*9-10,18H,2-8H2,1H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;2*1-3,6-7H,4-5,8-10H2;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q2*+1;;;;;3*+1;.
What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium?
1-adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium has a molecular weight of 2338.00 g/mol, XLogP of 28.91, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium is sourced from PubChem (CID 159963420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).