1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate

C7H8FNO3S — CID 2737313

IUPAC1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate
SMILESCc1cc(C)[n+](F)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C7H8FNO3S/c1-5-3-6(2)9(8)7(4-5)13(10,11)12/h3-4H,1-2H3
InChIKeyPCUDTDNTOMIWJB-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.23
Rot. Bonds1

About 1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate

1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate (PubChem CID 2737313) has the molecular formula C7H8FNO3S and a molecular weight of 205.21 g/mol. Its IUPAC name is 1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate.

Molecular Properties

Compound Name1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate
PubChem CID2737313
Molecular FormulaC7H8FNO3S
Molecular Weight205.21 g/mol
Exact Mass205.02
IUPAC Name1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate
SMILESCc1cc(C)[n+](F)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C7H8FNO3S/c1-5-3-6(2)9(8)7(4-5)13(10,11)12/h3-4H,1-2H3
InChIKeyPCUDTDNTOMIWJB-UHFFFAOYSA-N
XLogP0.23
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.23
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate?
The IUPAC name of 1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate (CID 2737313) is 1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate.
What is the SMILES notation for 1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate?
The canonical SMILES for 1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate is Cc1cc(C)[n+](F)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate?
The InChIKey is PCUDTDNTOMIWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO3S/c1-5-3-6(2)9(8)7(4-5)13(10,11)12/h3-4H,1-2H3.
What are the key properties of 1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate?
1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate has a molecular weight of 205.21 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate is sourced from PubChem (CID 2737313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).