1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid

C6H8FNO3S — CID 151552738

IUPAC1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid
SMILESCC1=CC(S(=O)(=O)O)N(F)C=C1
InChIInChI=1S/C6H8FNO3S/c1-5-2-3-8(7)6(4-5)12(9,10)11/h2-4,6H,1H3,(H,9,10,11)
InChIKeyQAVHDFYLZJFXRU-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.86
Rot. Bonds1

About 1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid

1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid (PubChem CID 151552738) has the molecular formula C6H8FNO3S and a molecular weight of 193.20 g/mol. Its IUPAC name is 1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid.

Molecular Properties

Compound Name1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid
PubChem CID151552738
Molecular FormulaC6H8FNO3S
Molecular Weight193.20 g/mol
Exact Mass193.02
IUPAC Name1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid
SMILESCC1=CC(S(=O)(=O)O)N(F)C=C1
InChIInChI=1S/C6H8FNO3S/c1-5-2-3-8(7)6(4-5)12(9,10)11/h2-4,6H,1H3,(H,9,10,11)
InChIKeyQAVHDFYLZJFXRU-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-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 1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid?
The IUPAC name of 1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid (CID 151552738) is 1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid.
What is the SMILES notation for 1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid?
The canonical SMILES for 1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid is CC1=CC(S(=O)(=O)O)N(F)C=C1.
What is the InChIKey of 1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid?
The InChIKey is QAVHDFYLZJFXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO3S/c1-5-2-3-8(7)6(4-5)12(9,10)11/h2-4,6H,1H3,(H,9,10,11).
What are the key properties of 1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid?
1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid has a molecular weight of 193.20 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methyl-2H-pyridine-2-sulfonic acid is sourced from PubChem (CID 151552738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).