2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate

C146H184F12N2O28S7+4 — CID 160664294

About 2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate

2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate (PubChem CID 160664294) has the molecular formula C146H184F12N2O28S7+4 and a molecular weight of 2867.51 g/mol. Its IUPAC name is 2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: 2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
• PubChem CID: 160664294
• Molecular Formula: C146H184F12N2O28S7+4
• Molecular Weight: 2867.51 g/mol
• Exact Mass: 2865.09
• IUPAC Name: 2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
• SMILES: CC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)cc1)[S+]1CCCCC1.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2.CC(F)(F)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.COc1ccc(Oc2ccc(C(=O)C(C3CCCCC3)[S+]3CCOCC3)cc2)c(OC)c1.COc1ccc(Oc2ccc(C(=O)C(C3CCCCC3)[S+]3CCOCC3)cc2)cc1.O=C(c1ccc(Oc2ccc3ccccc3c2)cc1)C(C1CCCCC1)[S+]1CCOCC1
• InChI: InChI=1S/C28H31O3S.C26H33O5S.C25H31O4S.C23H29O2S.C13H19F6NO2S.C11H19F2NO2S.C10H12F2O5S.C10H10F2O5/c29-27(28(23-7-2-1-3-8-23)32-18-16-30-17-19-32)22-11-13-25(14-12-22)31-26-15-10-21-6-4-5-9-24(21)20-26;1-28-22-12-13-23(24(18-22)29-2)31-21-10-8-19(9-11-21)25(27)26(20-6-4-3-5-7-20)32-16-14-30-15-17-32;1-27-21-11-13-23(14-12-21)29-22-9-7-19(8-10-22)24(26)25(20-5-3-2-4-6-20)30-17-15-28-16-18-30;1-23(2,3)22(26-16-8-5-9-17-26)21(24)18-12-14-20(15-13-18)25-19-10-6-4-7-11-19;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;1-11(12,13)17(15,16)14-7-6-9-4-2-3-5-10(9)8-14;1-10(11,12)9(13)16-7-4-2-5-6(3-4)18(14,15)17-8(5)7;1-10(11,12)9(14)17-6-4-2-3-5(15-4)7(6)16-8(3)13/h4-6,9-15,20,23,28H,1-3,7-8,16-19H2;8-13,18,20,26H,3-7,14-17H2,1-2H3;7-14,20,25H,2-6,15-18H2,1H3;4,6-7,10-15,22H,5,8-9,16-17H2,1-3H3;9-10H,2-8H2,1H3;9-10H,2-8H2,1H3;4-8H,2-3H2,1H3;3-7H,2H2,1H3/q4*+1
• InChIKey: RMBWABHYPNSLAQ-UHFFFAOYSA-N
• XLogP: 29.94
• TPSA: 366.84 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 36
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2867.51
LogP ≤ 5	29.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?

The IUPAC name of 2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate (CID 160664294) is 2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate.

What is the SMILES notation for 2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?

The canonical SMILES for 2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate is CC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)cc1)[S+]1CCCCC1.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2.CC(F)(F)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.COc1ccc(Oc2ccc(C(=O)C(C3CCCCC3)[S+]3CCOCC3)cc2)c(OC)c1.COc1ccc(Oc2ccc(C(=O)C(C3CCCCC3)[S+]3CCOCC3)cc2)cc1.O=C(c1ccc(Oc2ccc3ccccc3c2)cc1)C(C1CCCCC1)[S+]1CCOCC1.

What is the InChIKey of 2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?

The InChIKey is RMBWABHYPNSLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31O3S.C26H33O5S.C25H31O4S.C23H29O2S.C13H19F6NO2S.C11H19F2NO2S.C10H12F2O5S.C10H10F2O5/c29-27(28(23-7-2-1-3-8-23)32-18-16-30-17-19-32)22-11-13-25(14-12-22)31-26-15-10-21-6-4-5-9-24(21)20-26;1-28-22-12-13-23(24(18-22)29-2)31-21-10-8-19(9-11-21)25(27)26(20-6-4-3-5-7-20)32-16-14-30-15-17-32;1-27-21-11-13-23(14-12-21)29-22-9-7-19(8-10-22)24(26)25(20-5-3-2-4-6-20)30-17-15-28-16-18-30;1-23(2,3)22(26-16-8-5-9-17-26)21(24)18-12-14-20(15-13-18)25-19-10-6-4-7-11-19;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;1-11(12,13)17(15,16)14-7-6-9-4-2-3-5-10(9)8-14;1-10(11,12)9(13)16-7-4-2-5-6(3-4)18(14,15)17-8(5)7;1-10(11,12)9(14)17-6-4-2-3-5(15-4)7(6)16-8(3)13/h4-6,9-15,20,23,28H,1-3,7-8,16-19H2;8-13,18,20,26H,3-7,14-17H2,1-2H3;7-14,20,25H,2-6,15-18H2,1H3;4,6-7,10-15,22H,5,8-9,16-17H2,1-3H3;9-10H,2-8H2,1H3;9-10H,2-8H2,1H3;4-8H,2-3H2,1H3;3-7H,2H2,1H3/q4*+1;;;;.

What are the key properties of 2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?

2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate has a molecular weight of 2867.51 g/mol, XLogP of 29.94, 36 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-1-[4-(2,4-dimethoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-[4-(4-methoxyphenoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-cyclohexyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 160664294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).