1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane

C122H173F11NO12S4+3 — CID 158100952

About 1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane

1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane (PubChem CID 158100952) has the molecular formula C122H173F11NO12S4+3 and a molecular weight of 2182.97 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: 1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane
• PubChem CID: 158100952
• Molecular Formula: C122H173F11NO12S4+3
• Molecular Weight: 2182.97 g/mol
• Exact Mass: 2181.16
• IUPAC Name: 1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane
• SMILES: CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)C1CC2CCC1C2.CCCC[S+](CCCC)C(C(=O)c1ccc(Oc2ccc(OC)cc2)cc1)C(C)(C)C.CCCC[S+](CCCC)C(C(=O)c1ccc(Oc2ccc(OCC)cc2)cc1)C(C)(C)C.CCCC[S+](CCCC)C(C(=O)c1ccc(Oc2ccc3ccccc3c2)cc1)C(C)(C)C
• InChI: InChI=1S/C30H39O2S.C28H41O3S.C27H39O3S.C14H20F2O2.C13H19F6NO2S.C10H15F3/c1-6-8-20-33(21-9-7-2)29(30(3,4)5)28(31)24-15-17-26(18-16-24)32-27-19-14-23-12-10-11-13-25(23)22-27;1-7-10-20-32(21-11-8-2)27(28(4,5)6)26(29)22-12-14-24(15-13-22)31-25-18-16-23(17-19-25)30-9-3;1-7-9-19-31(20-10-8-2)26(27(3,4)5)25(28)21-11-13-23(14-12-21)30-24-17-15-22(29-6)16-18-24;1-13(15,16)12(17)18-8-14-5-9-2-10(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;1-10(12,13)9(11)8-5-6-2-3-7(8)4-6/h10-19,22,29H,6-9,20-21H2,1-5H3;12-19,27H,7-11,20-21H2,1-6H3;11-18,26H,7-10,19-20H2,1-6H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;6-9H,2-5H2,1H3/q3*+1
• InChIKey: FPGBFEXTVVVXFI-UHFFFAOYSA-N
• XLogP: 33.97
• TPSA: 161.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2182.97
LogP ≤ 5	33.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane?

The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane (CID 158100952) is 1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane.

What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane?

The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane is CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)C1CC2CCC1C2.CCCC[S+](CCCC)C(C(=O)c1ccc(Oc2ccc(OC)cc2)cc1)C(C)(C)C.CCCC[S+](CCCC)C(C(=O)c1ccc(Oc2ccc(OCC)cc2)cc1)C(C)(C)C.CCCC[S+](CCCC)C(C(=O)c1ccc(Oc2ccc3ccccc3c2)cc1)C(C)(C)C.

What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane?

The InChIKey is FPGBFEXTVVVXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39O2S.C28H41O3S.C27H39O3S.C14H20F2O2.C13H19F6NO2S.C10H15F3/c1-6-8-20-33(21-9-7-2)29(30(3,4)5)28(31)24-15-17-26(18-16-24)32-27-19-14-23-12-10-11-13-25(23)22-27;1-7-10-20-32(21-11-8-2)27(28(4,5)6)26(29)22-12-14-24(15-13-22)31-25-18-16-23(17-19-25)30-9-3;1-7-9-19-31(20-10-8-2)26(27(3,4)5)25(28)21-11-13-23(14-12-21)30-24-17-15-22(29-6)16-18-24;1-13(15,16)12(17)18-8-14-5-9-2-10(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;1-10(12,13)9(11)8-5-6-2-3-7(8)4-6/h10-19,22,29H,6-9,20-21H2,1-5H3;12-19,27H,7-11,20-21H2,1-6H3;11-18,26H,7-10,19-20H2,1-6H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;6-9H,2-5H2,1H3/q3*+1;;;.

What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane?

1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane has a molecular weight of 2182.97 g/mol, XLogP of 33.97, 45 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethyl 2,2-difluoropropanoate;dibutyl-[3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;dibutyl-[1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 158100952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).