4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate

C19H20F3NO3S — CID 20716923

IUPAC4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCc1ccc(/C=C/c2cc[n+](CCCCS(=O)(=O)[O-])cc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S/c1-15-4-6-17(18(14-15)19(20,21)22)7-5-16-8-11-23(12-9-16)10-2-3-13-27(24,25)26/h4-9,11-12,14H,2-3,10,13H2,1H3/b7-5+
InChIKeyZVANCUFVBGDQJQ-FNORWQNLSA-N
MW399.43 g/mol
LogP3.80
Rot. Bonds7

About 4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate

4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate (PubChem CID 20716923) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate
PubChem CID20716923
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCc1ccc(/C=C/c2cc[n+](CCCCS(=O)(=O)[O-])cc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S/c1-15-4-6-17(18(14-15)19(20,21)22)7-5-16-8-11-23(12-9-16)10-2-3-13-27(24,25)26/h4-9,11-12,14H,2-3,10,13H2,1H3/b7-5+
InChIKeyZVANCUFVBGDQJQ-FNORWQNLSA-N
XLogP3.80
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate
CID 146220302
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 21344053
1-[4-methyl-2-(trifluoromethyl)phenyl]-N-phenylmethanimine oxide
CID 88775154
4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 58598957
4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 87599436
4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 23568119
4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289
4-methyl-N-[4-[(Z)-2-[4-[(Z)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 162548481
3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 170313460

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate (CID 20716923) is 4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate is Cc1ccc(/C=C/c2cc[n+](CCCCS(=O)(=O)[O-])cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is ZVANCUFVBGDQJQ-FNORWQNLSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-15-4-6-17(18(14-15)19(20,21)22)7-5-16-8-11-23(12-9-16)10-2-3-13-27(24,25)26/h4-9,11-12,14H,2-3,10,13H2,1H3/b7-5+.
What are the key properties of 4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 399.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 20716923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).