1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

C125H176F3N2O16S9+7 — CID 158567375

About 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (PubChem CID 158567375) has the molecular formula C125H176F3N2O16S9+7 and a molecular weight of 2308.38 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
• PubChem CID: 158567375
• Molecular Formula: C125H176F3N2O16S9+7
• Molecular Weight: 2308.38 g/mol
• Exact Mass: 2306.04
• IUPAC Name: 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
• SMILES: CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCC(=O)CC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCN(S(C)(=O)=O)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CCC(C(=O)c1ccc(C)cc1)[S+]1CCOCC1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc2c(c1)CCC([S+]1CCOCC1)C2=O
• InChI: InChI=1S/C23H33F3NO3S2.C20H29O2S.C20H27O2S.C17H25O2S.C15H22NO3S2.C15H19O2S.C15H21O2S/c1-22(2,3)21(31-15-13-27(14-16-31)32(29,30)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-20(2,23-14-12-22-13-15-23)19(21)18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-15(2,14(17)13-7-5-4-6-8-13)20-11-9-16(10-12-20)21(3,18)19;1-11-2-4-13-12(10-11)3-5-14(15(13)16)18-8-6-17-7-9-18;1-3-14(18-10-8-17-9-11-18)15(16)13-6-4-12(2)5-7-13/h9-12,17,21H,4-8,13-16H2,1-3H3;8-11,16H,3-7,12-15H2,1-2H3;7-10,15-16H,2-6,11-14H2,1H3;5-8,16H,9-12H2,1-4H3;4-8H,9-12H2,1-3H3;2,4,10,14H,3,5-9H2,1H3;4-7,14H,3,8-11H2,1-2H3/q7*+1
• InChIKey: HRQLUDLNADWDNM-UHFFFAOYSA-N
• XLogP: 23.27
• TPSA: 248.24 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2308.38
LogP ≤ 5	23.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

The IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (CID 158567375) is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

What is the SMILES notation for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

The canonical SMILES for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCC(=O)CC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCN(S(C)(=O)=O)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CCC(C(=O)c1ccc(C)cc1)[S+]1CCOCC1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc2c(c1)CCC([S+]1CCOCC1)C2=O.

What is the InChIKey of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

The InChIKey is HRQLUDLNADWDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3NO3S2.C20H29O2S.C20H27O2S.C17H25O2S.C15H22NO3S2.C15H19O2S.C15H21O2S/c1-22(2,3)21(31-15-13-27(14-16-31)32(29,30)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-20(2,23-14-12-22-13-15-23)19(21)18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-15(2,14(17)13-7-5-4-6-8-13)20-11-9-16(10-12-20)21(3,18)19;1-11-2-4-13-12(10-11)3-5-14(15(13)16)18-8-6-17-7-9-18;1-3-14(18-10-8-17-9-11-18)15(16)13-6-4-12(2)5-7-13/h9-12,17,21H,4-8,13-16H2,1-3H3;8-11,16H,3-7,12-15H2,1-2H3;7-10,15-16H,2-6,11-14H2,1H3;5-8,16H,9-12H2,1-4H3;4-8H,9-12H2,1-3H3;2,4,10,14H,3,5-9H2,1H3;4-7,14H,3,8-11H2,1-2H3/q7*+1.

What are the key properties of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one has a molecular weight of 2308.38 g/mol, XLogP of 23.27, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 158567375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).