1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium

C108H120F8O9S5+2 — CID 158879883

IUPAC1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium
SMILESCC(C)(C)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F)cc1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H36O3S.2C19H17S.C18H15S.C14H16F6O4S.C14H20F2O2/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)23-9-5-7-10(8-6-9)24-25(21,22)14(19,20)13(17,18)12(4,15)16;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;1-15H;5-8H,1-4H3;9-11H,2-8H2,1H3/q;3*+1;;/p-1
InChIKeyJCXASFDDBILWBG-UHFFFAOYSA-M
MW1874.46 g/mol
LogP29.70
Rot. Bonds22

About 1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium

1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium (PubChem CID 158879883) has the molecular formula C108H120F8O9S5+2 and a molecular weight of 1874.46 g/mol. Its IUPAC name is 1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium
PubChem CID158879883
Molecular FormulaC108H120F8O9S5+2
Molecular Weight1874.46 g/mol
Exact Mass1872.74
IUPAC Name1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium
SMILESCC(C)(C)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F)cc1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H36O3S.2C19H17S.C18H15S.C14H16F6O4S.C14H20F2O2/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)23-9-5-7-10(8-6-9)24-25(21,22)14(19,20)13(17,18)12(4,15)16;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;1-15H;5-8H,1-4H3;9-11H,2-8H2,1H3/q;3*+1;;/p-1
InChIKeyJCXASFDDBILWBG-UHFFFAOYSA-M
XLogP29.70
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001874.46
LogP ≤ 529.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium with MolForge

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Related Compounds

[4-[4-[4-[4-Bis(2,4-dimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964743
[4-[4-[4-[4-Bis(2,4,6-trimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4,6-trimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964932
[2,6-Dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057148
2,4-Bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 22057214
2,4-Bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057329
[2,6-Dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
CID 22057494
[2,6-Dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
CID 22057508
Tert-butyl 2-[4-[[2,4-bis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-lambda4-sulfanyl]-3,5-dimethylphenoxy]acetate
CID 87490136
[[2,6-Dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] 2,4,6-tris(trifluoromethyl)benzenesulfonate
CID 87490174
[2-[4-[(2-Methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 87491368
Tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-lambda4-sulfanyl]-3,5-dimethylphenoxy]acetate
CID 87492739
[[2,6-Dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate
CID 87492879

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium?
The IUPAC name of 1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium (CID 158879883) is 1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium.
What is the SMILES notation for 1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium?
The canonical SMILES for 1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium is CC(C)(C)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F)cc1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium?
The InChIKey is JCXASFDDBILWBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36O3S.2C19H17S.C18H15S.C14H16F6O4S.C14H20F2O2/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)23-9-5-7-10(8-6-9)24-25(21,22)14(19,20)13(17,18)12(4,15)16;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;1-15H;5-8H,1-4H3;9-11H,2-8H2,1H3/q;3*+1;;/p-1.
What are the key properties of 1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium?
1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium has a molecular weight of 1874.46 g/mol, XLogP of 29.70, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3,3-difluorobutanoate;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium is sourced from PubChem (CID 158879883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).