bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium)

C125H142F8O9S4+4 — CID 159907800

IUPACbis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H26F2O2.3C18H15S.2C14H20F2O2.C12H15OS.C10H16F2O2/c1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8/h3-6,15-16H,7-13H2,1-2H3;3*1-15H;2*9-11H,2-8H2,1H3;1-3,6-7H,4-5,8-10H2;8H,2-7H2,1H3/q;3*+1;;;+1;
InChIKeyNWUJCRAKGCXYGK-UHFFFAOYSA-N
MW2068.75 g/mol
LogP31.23
Rot. Bonds25

About bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium)

bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium) (PubChem CID 159907800) has the molecular formula C125H142F8O9S4+4 and a molecular weight of 2068.75 g/mol. Its IUPAC name is bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium).

Molecular Properties

Compound Namebis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium)
PubChem CID159907800
Molecular FormulaC125H142F8O9S4+4
Molecular Weight2068.75 g/mol
Exact Mass2066.94
IUPAC Namebis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H26F2O2.3C18H15S.2C14H20F2O2.C12H15OS.C10H16F2O2/c1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8/h3-6,15-16H,7-13H2,1-2H3;3*1-15H;2*9-11H,2-8H2,1H3;1-3,6-7H,4-5,8-10H2;8H,2-7H2,1H3/q;3*+1;;;+1;
InChIKeyNWUJCRAKGCXYGK-UHFFFAOYSA-N
XLogP31.23
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002068.75
LogP ≤ 531.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium) with MolForge

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Related Compounds

[1-[[4-[1-(4-Cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140854874
1-Adamantylmethyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium)
CID 157054294
bis(2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate);bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluorobutane-1-sulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;pentakis(triphenylsulfanium)
CID 157095980
Cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
CID 157147163
(4,4-Difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 157155151
Adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 157356007
Bis(bis(4-tert-butylphenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 157474311
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
CID 157581676
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 157622629
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium
CID 157733277
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris(4-methylphenyl)sulfanium
CID 157829072
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;pentakis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium
CID 157993626

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium)?
The IUPAC name of bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium) (CID 159907800) is bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium).
What is the SMILES notation for bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium)?
The canonical SMILES for bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium) is CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium)?
The InChIKey is NWUJCRAKGCXYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O2.3C18H15S.2C14H20F2O2.C12H15OS.C10H16F2O2/c1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8/h3-6,15-16H,7-13H2,1-2H3;3*1-15H;2*9-11H,2-8H2,1H3;1-3,6-7H,4-5,8-10H2;8H,2-7H2,1H3/q;3*+1;;;+1;.
What are the key properties of bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium)?
bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium) has a molecular weight of 2068.75 g/mol, XLogP of 31.23, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantylmethyl 2,2-difluoropropanoate);cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(triphenylsulfanium) is sourced from PubChem (CID 159907800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).