(3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate

C11H6F3NO3S — CID 47084852

IUPAC(3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate
SMILESO=S(=O)(Oc1ccc(F)c(F)c1)c1cncc(F)c1
InChIInChI=1S/C11H6F3NO3S/c12-7-3-9(6-15-5-7)19(16,17)18-8-1-2-10(13)11(14)4-8/h1-6H
InChIKeyFDFAZALLPFPFOW-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.27
Rot. Bonds3

About (3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate

(3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate (PubChem CID 47084852) has the molecular formula C11H6F3NO3S and a molecular weight of 289.23 g/mol. Its IUPAC name is (3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate
PubChem CID47084852
Molecular FormulaC11H6F3NO3S
Molecular Weight289.23 g/mol
Exact Mass289.00
IUPAC Name(3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate
SMILESO=S(=O)(Oc1ccc(F)c(F)c1)c1cncc(F)c1
InChIInChI=1S/C11H6F3NO3S/c12-7-3-9(6-15-5-7)19(16,17)18-8-1-2-10(13)11(14)4-8/h1-6H
InChIKeyFDFAZALLPFPFOW-UHFFFAOYSA-N
XLogP2.27
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.27
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 (3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate?
The IUPAC name of (3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate (CID 47084852) is (3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate.
What is the SMILES notation for (3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate?
The canonical SMILES for (3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate is O=S(=O)(Oc1ccc(F)c(F)c1)c1cncc(F)c1.
What is the InChIKey of (3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate?
The InChIKey is FDFAZALLPFPFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO3S/c12-7-3-9(6-15-5-7)19(16,17)18-8-1-2-10(13)11(14)4-8/h1-6H.
What are the key properties of (3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate?
(3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate has a molecular weight of 289.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 5-fluoropyridine-3-sulfonate is sourced from PubChem (CID 47084852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).