1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone

C19H27F3NO3S2+ — CID 163978862

IUPAC1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone
SMILESCCCCCCc1ccc(C(=O)C[S+]2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H27F3NO3S2/c1-2-3-4-5-6-16-7-9-17(10-8-16)18(24)15-27-13-11-23(12-14-27)28(25,26)19(20,21)22/h7-10H,2-6,11-15H2,1H3/q+1
InChIKeySWOTZOHBVPXJSO-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.78
Rot. Bonds9

About 1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone

1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone (PubChem CID 163978862) has the molecular formula C19H27F3NO3S2+ and a molecular weight of 438.56 g/mol. Its IUPAC name is 1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone
PubChem CID163978862
Molecular FormulaC19H27F3NO3S2+
Molecular Weight438.56 g/mol
Exact Mass438.14
IUPAC Name1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone
SMILESCCCCCCc1ccc(C(=O)C[S+]2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H27F3NO3S2/c1-2-3-4-5-6-16-7-9-17(10-8-16)18(24)15-27-13-11-23(12-14-27)28(25,26)19(20,21)22/h7-10H,2-6,11-15H2,1H3/q+1
InChIKeySWOTZOHBVPXJSO-UHFFFAOYSA-N
XLogP3.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(Propane-1-sulfonyl)-piperidin-4-yl]-(3-trifluoromethyl-phenyl)-methanone
CID 647008
1-Methanesulfonyl-3-(4-trifluoromethyl-benzoyl)-piperidin-4-one
CID 66927372
(1-Ethylsulfonylpiperidin-4-yl)-(4-fluorophenyl)methanone
CID 1438147
(Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6282838
[1-(Isopropylsulfonyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone
CID 45188055
[Dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 14298523
1-[4-(Tert-butylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 58144439
1-[4-(Tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 58144926
1-[4-(Propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 58145578
2-[4-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 58465507
Dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate
CID 86742535
N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide
CID 90329105

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone (CID 163978862) is 1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone is CCCCCCc1ccc(C(=O)C[S+]2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone?
The InChIKey is SWOTZOHBVPXJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3NO3S2/c1-2-3-4-5-6-16-7-9-17(10-8-16)18(24)15-27-13-11-23(12-14-27)28(25,26)19(20,21)22/h7-10H,2-6,11-15H2,1H3/q+1.
What are the key properties of 1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone?
1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone has a molecular weight of 438.56 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone is sourced from PubChem (CID 163978862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).