2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium

C25H23F3NO4S2+ — CID 89021688

IUPAC2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium
SMILESCS(=O)(=O)c1ccc(/C=C/c2cccc(/C=C/c3ccc(S(C)(=O)=O)cc3)[n+]2CC(F)(F)F)cc1
InChIInChI=1S/C25H23F3NO4S2/c1-34(30,31)23-14-8-19(9-15-23)6-12-21-4-3-5-22(29(21)18-25(26,27)28)13-7-20-10-16-24(17-11-20)35(2,32)33/h3-17H,18H2,1-2H3/q+1/b12-6+,13-7+
InChIKeyKCBJYWLIAPERAT-PWHKKFIBSA-N
MW522.59 g/mol
LogP4.68
Rot. Bonds7

About 2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium

2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium (PubChem CID 89021688) has the molecular formula C25H23F3NO4S2+ and a molecular weight of 522.59 g/mol. Its IUPAC name is 2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium.

Molecular Properties

Compound Name2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium
PubChem CID89021688
Molecular FormulaC25H23F3NO4S2+
Molecular Weight522.59 g/mol
Exact Mass522.10
IUPAC Name2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium
SMILESCS(=O)(=O)c1ccc(/C=C/c2cccc(/C=C/c3ccc(S(C)(=O)=O)cc3)[n+]2CC(F)(F)F)cc1
InChIInChI=1S/C25H23F3NO4S2/c1-34(30,31)23-14-8-19(9-15-23)6-12-21-4-3-5-22(29(21)18-25(26,27)28)13-7-20-10-16-24(17-11-20)35(2,32)33/h3-17H,18H2,1-2H3/q+1/b12-6+,13-7+
InChIKeyKCBJYWLIAPERAT-PWHKKFIBSA-N
XLogP4.68
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-2-[6-[(E)-2-[4-[2-aminoethyl(methyl)amino]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile
CID 89178745
(E)-2-(4-methylsulfonylphenyl)ethenesulfonamide
CID 43532219
3-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 71340386
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414
3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]thiophene
CID 52949357
4-[2-(4-methylsulfonylphenyl)ethenyl]-N,N-bis(prop-2-enyl)aniline
CID 54297094
6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54145917
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392
1-ethyl-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 76576198
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
N-[(3-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534239

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium?
The IUPAC name of 2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium (CID 89021688) is 2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium.
What is the SMILES notation for 2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium?
The canonical SMILES for 2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium is CS(=O)(=O)c1ccc(/C=C/c2cccc(/C=C/c3ccc(S(C)(=O)=O)cc3)[n+]2CC(F)(F)F)cc1.
What is the InChIKey of 2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium?
The InChIKey is KCBJYWLIAPERAT-PWHKKFIBSA-N. The full InChI is InChI=1S/C25H23F3NO4S2/c1-34(30,31)23-14-8-19(9-15-23)6-12-21-4-3-5-22(29(21)18-25(26,27)28)13-7-20-10-16-24(17-11-20)35(2,32)33/h3-17H,18H2,1-2H3/q+1/b12-6+,13-7+.
What are the key properties of 2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium?
2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium has a molecular weight of 522.59 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium is sourced from PubChem (CID 89021688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).