2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate

C13H14FNO3S — CID 87891553

IUPAC2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc[nH+]c1F
InChIInChI=1S/C7H8O3S.C6H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4-8-6(5)7/h2-5H,1H3,(H,8,9,10);2-4H,1H3
InChIKeyRJFYMNKSHAFSBM-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.85
Rot. Bonds1

About 2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate

2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate (PubChem CID 87891553) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate
PubChem CID87891553
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc[nH+]c1F
InChIInChI=1S/C7H8O3S.C6H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4-8-6(5)7/h2-5H,1H3,(H,8,9,10);2-4H,1H3
InChIKeyRJFYMNKSHAFSBM-UHFFFAOYSA-N
XLogP1.85
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate 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

antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
4-methylbenzenesulfonate;quinolin-1-ium
CID 11702180
4-methylbenzenesulfonate;pyridin-1-ium-2-ol
CID 45157592
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate
CID 18374251
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine
CID 175647305
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate (CID 87891553) is 2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc[nH+]c1F.
What is the InChIKey of 2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate?
The InChIKey is RJFYMNKSHAFSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4-8-6(5)7/h2-5H,1H3,(H,8,9,10);2-4H,1H3.
What are the key properties of 2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate?
2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate has a molecular weight of 283.32 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 87891553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).