2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate

C13H14FNO3S — CID 18374251

IUPAC2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.FCc1cccc[nH+]1
InChIInChI=1S/C7H8O3S.C6H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-6-3-1-2-4-8-6/h2-5H,1H3,(H,8,9,10);1-4H,5H2
InChIKeyRFVPGSSPXLQNDN-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.87
Rot. Bonds2

About 2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate

2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate (PubChem CID 18374251) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate
PubChem CID18374251
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.FCc1cccc[nH+]1
InChIInChI=1S/C7H8O3S.C6H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-6-3-1-2-4-8-6/h2-5H,1H3,(H,8,9,10);1-4H,5H2
InChIKeyRFVPGSSPXLQNDN-UHFFFAOYSA-N
XLogP1.87
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonate;pyridin-1-ium-2-ol
CID 45157592
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 87891553
4-methylbenzenesulfonate;quinolin-1-ium
CID 11702180
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
CID 162338920

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate (CID 18374251) is 2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.FCc1cccc[nH+]1.
What is the InChIKey of 2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate?
The InChIKey is RFVPGSSPXLQNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-6-3-1-2-4-8-6/h2-5H,1H3,(H,8,9,10);1-4H,5H2.
What are the key properties of 2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate?
2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate has a molecular weight of 283.32 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 18374251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).