(3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate

C12H7F4NO3S — CID 86805306

IUPAC(3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate
SMILESO=S(=O)(Oc1cccc(F)c1)c1cnccc1C(F)(F)F
InChIInChI=1S/C12H7F4NO3S/c13-8-2-1-3-9(6-8)20-21(18,19)11-7-17-5-4-10(11)12(14,15)16/h1-7H
InChIKeyZFTATRKUHBAROA-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.01
Rot. Bonds3

About (3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate

(3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate (PubChem CID 86805306) has the molecular formula C12H7F4NO3S and a molecular weight of 321.25 g/mol. Its IUPAC name is (3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate
PubChem CID86805306
Molecular FormulaC12H7F4NO3S
Molecular Weight321.25 g/mol
Exact Mass321.01
IUPAC Name(3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate
SMILESO=S(=O)(Oc1cccc(F)c1)c1cnccc1C(F)(F)F
InChIInChI=1S/C12H7F4NO3S/c13-8-2-1-3-9(6-8)20-21(18,19)11-7-17-5-4-10(11)12(14,15)16/h1-7H
InChIKeyZFTATRKUHBAROA-UHFFFAOYSA-N
XLogP3.01
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate?
The IUPAC name of (3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate (CID 86805306) is (3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate.
What is the SMILES notation for (3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate?
The canonical SMILES for (3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate is O=S(=O)(Oc1cccc(F)c1)c1cnccc1C(F)(F)F.
What is the InChIKey of (3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate?
The InChIKey is ZFTATRKUHBAROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO3S/c13-8-2-1-3-9(6-8)20-21(18,19)11-7-17-5-4-10(11)12(14,15)16/h1-7H.
What are the key properties of (3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate?
(3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate has a molecular weight of 321.25 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate is sourced from PubChem (CID 86805306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).