2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium)

C167H193F21NO12S8+5 — CID 161169521

IUPAC2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium)
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29OS.4C18H15S.C17H25O2S.2C14H20F2O2.C13H19F6NO2S.C12H18F2O3S.C5H3F9/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;2*1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h10-13,16H,3-9,14-15H2,1-2H3;4*1-15H;5-8,16H,9-12H2,1-4H3;2*9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,15,16,17);1H3/q6*+1;;;;;/p-1
InChIKeyUQZMDHQTYOBABY-UHFFFAOYSA-M
MW3061.87 g/mol
LogP44.20
Rot. Bonds34

About 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium)

2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium) (PubChem CID 161169521) has the molecular formula C167H193F21NO12S8+5 and a molecular weight of 3061.87 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium)
PubChem CID161169521
Molecular FormulaC167H193F21NO12S8+5
Molecular Weight3061.87 g/mol
Exact Mass3059.19
IUPAC Name2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium)
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29OS.4C18H15S.C17H25O2S.2C14H20F2O2.C13H19F6NO2S.C12H18F2O3S.C5H3F9/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;2*1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h10-13,16H,3-9,14-15H2,1-2H3;4*1-15H;5-8,16H,9-12H2,1-4H3;2*9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,15,16,17);1H3/q6*+1;;;;;/p-1
InChIKeyUQZMDHQTYOBABY-UHFFFAOYSA-M
XLogP44.20
TPSA190.55 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003061.87
LogP ≤ 544.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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_2', 'substructure': 'N/A'}

Analyze 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium)?
The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium) (CID 161169521) is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium).
What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium)?
The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium) is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium)?
The InChIKey is UQZMDHQTYOBABY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29OS.4C18H15S.C17H25O2S.2C14H20F2O2.C13H19F6NO2S.C12H18F2O3S.C5H3F9/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;2*1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h10-13,16H,3-9,14-15H2,1-2H3;4*1-15H;5-8,16H,9-12H2,1-4H3;2*9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,15,16,17);1H3/q6*+1;;;;;/p-1.
What are the key properties of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium)?
2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium) has a molecular weight of 3061.87 g/mol, XLogP of 44.20, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 161169521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).