1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium

C14H12F3NO4S — CID 95046887

IUPAC1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium
SMILESC[C@H](c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C14H12F3NO4S/c1-10(23(20,21)13-4-2-3-9-18(13)19)11-5-7-12(8-6-11)22-14(15,16)17/h2-10H,1H3/t10-/m1/s1
InChIKeyUXLMNVAOWGAANX-SNVBAGLBSA-N
MW347.31 g/mol
LogP2.75
Rot. Bonds4

About 1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium

1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium (PubChem CID 95046887) has the molecular formula C14H12F3NO4S and a molecular weight of 347.31 g/mol. Its IUPAC name is 1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium.

Molecular Properties

Compound Name1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium
PubChem CID95046887
Molecular FormulaC14H12F3NO4S
Molecular Weight347.31 g/mol
Exact Mass347.04
IUPAC Name1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium
SMILESC[C@H](c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C14H12F3NO4S/c1-10(23(20,21)13-4-2-3-9-18(13)19)11-5-7-12(8-6-11)22-14(15,16)17/h2-10H,1H3/t10-/m1/s1
InChIKeyUXLMNVAOWGAANX-SNVBAGLBSA-N
XLogP2.75
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzene
CID 122600808
2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium
CID 68775631
2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol
CID 111435438
1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene
CID 47502526
2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
CID 12857691
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994
(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348
1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene
CID 140743576
2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
CID 501086
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
propan-2-ol;trifluoromethoxybenzene
CID 161029707
1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene
CID 66470056

Frequently Asked Questions

What is the IUPAC name of 1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium?
The IUPAC name of 1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium (CID 95046887) is 1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium.
What is the SMILES notation for 1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium?
The canonical SMILES for 1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium is C[C@H](c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1cccc[n+]1[O-].
What is the InChIKey of 1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium?
The InChIKey is UXLMNVAOWGAANX-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H12F3NO4S/c1-10(23(20,21)13-4-2-3-9-18(13)19)11-5-7-12(8-6-11)22-14(15,16)17/h2-10H,1H3/t10-/m1/s1.
What are the key properties of 1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium?
1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium has a molecular weight of 347.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium is sourced from PubChem (CID 95046887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).