2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid

C16H19FNO4S+ — CID 21333655

IUPAC2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
SMILESCc1ccc(OCC[n+]2ccc(CCS(=O)(=O)O)cc2)c(F)c1
InChIInChI=1S/C16H18FNO4S/c1-13-2-3-16(15(17)12-13)22-10-9-18-7-4-14(5-8-18)6-11-23(19,20)21/h2-5,7-8,12H,6,9-11H2,1H3/p+1
InChIKeyKKNXTHBOCGLTOO-UHFFFAOYSA-O
MW340.40 g/mol
LogP1.93
Rot. Bonds7

About 2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid

2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid (PubChem CID 21333655) has the molecular formula C16H19FNO4S+ and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
PubChem CID21333655
Molecular FormulaC16H19FNO4S+
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Name2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
SMILESCc1ccc(OCC[n+]2ccc(CCS(=O)(=O)O)cc2)c(F)c1
InChIInChI=1S/C16H18FNO4S/c1-13-2-3-16(15(17)12-13)22-10-9-18-7-4-14(5-8-18)6-11-23(19,20)21/h2-5,7-8,12H,6,9-11H2,1H3/p+1
InChIKeyKKNXTHBOCGLTOO-UHFFFAOYSA-O
XLogP1.93
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid
CID 21333677
1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium
CID 21333604
1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid
CID 161050479
2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
CID 4304738
2-(2-fluoro-4-methylphenoxy)ethanamine
CID 83695309
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 154628139
3-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 154628125
2-(3-methylphenyl)ethanesulfonic acid
CID 87590537
2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide
CID 157057570
2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate
CID 54317082
ethane;1-(2-fluoro-4-methylphenoxy)-2-methylpropan-2-ol
CID 145227313

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid?
The IUPAC name of 2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid (CID 21333655) is 2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid?
The canonical SMILES for 2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid is Cc1ccc(OCC[n+]2ccc(CCS(=O)(=O)O)cc2)c(F)c1.
What is the InChIKey of 2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid?
The InChIKey is KKNXTHBOCGLTOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18FNO4S/c1-13-2-3-16(15(17)12-13)22-10-9-18-7-4-14(5-8-18)6-11-23(19,20)21/h2-5,7-8,12H,6,9-11H2,1H3/p+1.
What are the key properties of 2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid?
2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid has a molecular weight of 340.40 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid is sourced from PubChem (CID 21333655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).