2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid

C6H8FNO3S — CID 141159075

IUPAC2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid
SMILESCN1C=CC=C(S(=O)(=O)O)C1F
InChIInChI=1S/C6H8FNO3S/c1-8-4-2-3-5(6(8)7)12(9,10)11/h2-4,6H,1H3,(H,9,10,11)
InChIKeyGGXHZZPTSMYDFE-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.51
Rot. Bonds1

About 2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid

2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid (PubChem CID 141159075) has the molecular formula C6H8FNO3S and a molecular weight of 193.20 g/mol. Its IUPAC name is 2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid.

Molecular Properties

Compound Name2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid
PubChem CID141159075
Molecular FormulaC6H8FNO3S
Molecular Weight193.20 g/mol
Exact Mass193.02
IUPAC Name2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid
SMILESCN1C=CC=C(S(=O)(=O)O)C1F
InChIInChI=1S/C6H8FNO3S/c1-8-4-2-3-5(6(8)7)12(9,10)11/h2-4,6H,1H3,(H,9,10,11)
InChIKeyGGXHZZPTSMYDFE-UHFFFAOYSA-N
XLogP0.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid?
The IUPAC name of 2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid (CID 141159075) is 2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid.
What is the SMILES notation for 2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid?
The canonical SMILES for 2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid is CN1C=CC=C(S(=O)(=O)O)C1F.
What is the InChIKey of 2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid?
The InChIKey is GGXHZZPTSMYDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO3S/c1-8-4-2-3-5(6(8)7)12(9,10)11/h2-4,6H,1H3,(H,9,10,11).
What are the key properties of 2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid?
2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid has a molecular weight of 193.20 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methyl-2H-pyridine-3-sulfonic acid is sourced from PubChem (CID 141159075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).