2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium)

C136H161F20NO16S6+4 — CID 157460404

About 2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium)

2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium) (PubChem CID 157460404) has the molecular formula C136H161F20NO16S6+4 and a molecular weight of 2638.14 g/mol. Its IUPAC name is 2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium)
• PubChem CID: 157460404
• Molecular Formula: C136H161F20NO16S6+4
• Molecular Weight: 2638.14 g/mol
• Exact Mass: 2635.98
• IUPAC Name: 2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium)
• SMILES: CC(F)(F)C(=O)OCC1COC(=O)O1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)(F)OC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C1CCCC(=O)C1.CCCCCOc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H33O2S.C19H17S.2C18H15S.C16H22F6O2S.C14H18F4O2.C13H19F6NO2S.C10H14F2O3.C7H8F2O5/c1-5-6-7-14-23-18-12-10-17(11-13-18)19(22)20(21(2,3)4)24-15-8-9-16-24;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(17,18)15(19,20)16(21,22)25(23,24)3-2-14-7-10-4-11(8-14)6-12(5-10)9-14;1-12(15,16)14(17,18)20-11(19)13-5-8-2-9(6-13)4-10(3-8)7-13;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;1-10(11,12)6-15-9(14)7-3-2-4-8(13)5-7;1-7(8,9)5(10)12-2-4-3-13-6(11)14-4/h10-13,20H,5-9,14-16H2,1-4H3;2-15H,1H3;2*1-15H;10-12H,2-9H2,1H3;8-10H,2-7H2,1H3;9-10H,2-8H2,1H3;7H,2-6H2,1H3;4H,2-3H2,1H3/q4*+1
• InChIKey: BTVWXGNGWRZQQX-UHFFFAOYSA-N
• XLogP: 35.18
• TPSA: 229.32 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2638.14
LogP ≤ 5	35.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium)?

The IUPAC name of 2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium) (CID 157460404) is 2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium).

What is the SMILES notation for 2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium)?

The canonical SMILES for 2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium) is CC(F)(F)C(=O)OCC1COC(=O)O1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)(F)OC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C1CCCC(=O)C1.CCCCCOc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium)?

The InChIKey is BTVWXGNGWRZQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33O2S.C19H17S.2C18H15S.C16H22F6O2S.C14H18F4O2.C13H19F6NO2S.C10H14F2O3.C7H8F2O5/c1-5-6-7-14-23-18-12-10-17(11-13-18)19(22)20(21(2,3)4)24-15-8-9-16-24;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(17,18)15(19,20)16(21,22)25(23,24)3-2-14-7-10-4-11(8-14)6-12(5-10)9-14;1-12(15,16)14(17,18)20-11(19)13-5-8-2-9(6-13)4-10(3-8)7-13;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;1-10(11,12)6-15-9(14)7-3-2-4-8(13)5-7;1-7(8,9)5(10)12-2-4-3-13-6(11)14-4/h10-13,20H,5-9,14-16H2,1-4H3;2-15H,1H3;2*1-15H;10-12H,2-9H2,1H3;8-10H,2-7H2,1H3;9-10H,2-8H2,1H3;7H,2-6H2,1H3;4H,2-3H2,1H3/q4*+1;;;;;.

What are the key properties of 2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium)?

2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium) has a molecular weight of 2638.14 g/mol, XLogP of 35.18, 36 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropyl 3-oxocyclohexane-1-carboxylate;3,3-dimethyl-1-(4-pentoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane;(4-methylphenyl)-diphenylsulfanium;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;1,1,2,2-tetrafluoropropyl adamantane-1-carboxylate;bis(triphenylsulfanium) is sourced from PubChem (CID 157460404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).