5-(trifluoromethyl)pyridine-3-sulfonic acid

C6H4F3NO3S — CID 154052706

IUPAC5-(trifluoromethyl)pyridine-3-sulfonic acid
SMILESO=S(=O)(O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C6H4F3NO3S/c7-6(8,9)4-1-5(3-10-2-4)14(11,12)13/h1-3H,(H,11,12,13)
InChIKeyDALJDNRTJOIABF-UHFFFAOYSA-N
MW227.16 g/mol
LogP1.35
Rot. Bonds1

About 5-(trifluoromethyl)pyridine-3-sulfonic acid

5-(trifluoromethyl)pyridine-3-sulfonic acid (PubChem CID 154052706) has the molecular formula C6H4F3NO3S and a molecular weight of 227.16 g/mol. Its IUPAC name is 5-(trifluoromethyl)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)pyridine-3-sulfonic acid
PubChem CID154052706
Molecular FormulaC6H4F3NO3S
Molecular Weight227.16 g/mol
Exact Mass226.99
IUPAC Name5-(trifluoromethyl)pyridine-3-sulfonic acid
SMILESO=S(=O)(O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C6H4F3NO3S/c7-6(8,9)4-1-5(3-10-2-4)14(11,12)13/h1-3H,(H,11,12,13)
InChIKeyDALJDNRTJOIABF-UHFFFAOYSA-N
XLogP1.35
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 51.35
H-Bond Donors ≤ 51
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 5-(trifluoromethyl)pyridine-3-sulfonic acid?
The IUPAC name of 5-(trifluoromethyl)pyridine-3-sulfonic acid (CID 154052706) is 5-(trifluoromethyl)pyridine-3-sulfonic acid.
What is the SMILES notation for 5-(trifluoromethyl)pyridine-3-sulfonic acid?
The canonical SMILES for 5-(trifluoromethyl)pyridine-3-sulfonic acid is O=S(=O)(O)c1cncc(C(F)(F)F)c1.
What is the InChIKey of 5-(trifluoromethyl)pyridine-3-sulfonic acid?
The InChIKey is DALJDNRTJOIABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO3S/c7-6(8,9)4-1-5(3-10-2-4)14(11,12)13/h1-3H,(H,11,12,13).
What are the key properties of 5-(trifluoromethyl)pyridine-3-sulfonic acid?
5-(trifluoromethyl)pyridine-3-sulfonic acid has a molecular weight of 227.16 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)pyridine-3-sulfonic acid is sourced from PubChem (CID 154052706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).