1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one

C23H33F3NO3S2+ — CID 140657156

IUPAC1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H33F3NO3S2/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/h9-12,17,21H,4-8,13-16H2,1-3H3/q+1
InChIKeyMPJNVVUSWPGFED-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.12
Rot. Bonds5

About 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one

1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one (PubChem CID 140657156) has the molecular formula C23H33F3NO3S2+ and a molecular weight of 492.65 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one
PubChem CID140657156
Molecular FormulaC23H33F3NO3S2+
Molecular Weight492.65 g/mol
Exact Mass492.18
IUPAC Name1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H33F3NO3S2/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/h9-12,17,21H,4-8,13-16H2,1-3H3/q+1
InChIKeyMPJNVVUSWPGFED-UHFFFAOYSA-N
XLogP5.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Fluorophenyl)-2-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylethanone
CID 85928975
N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide
CID 90329105
N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide
CID 123298116
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one
CID 123622968
Butane;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one;fluoromethane
CID 144560326
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one
CID 144994521
Dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159296732
1-(4-Hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone
CID 163978862
(3-fluoro-4-phenylphenyl)-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
CID 25366958
(3-fluoro-4-phenylphenyl)-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
CID 25366963
[(3R)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone
CID 42527567
[(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone
CID 42527568

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?
The IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one (CID 140657156) is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-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?
The canonical SMILES for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one is CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one?
The InChIKey is MPJNVVUSWPGFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3NO3S2/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/h9-12,17,21H,4-8,13-16H2,1-3H3/q+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)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one has a molecular weight of 492.65 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 140657156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).