(3-fluorophenyl) pyridine-3-sulfonate

C11H8FNO3S — CID 60548517

IUPAC(3-fluorophenyl) pyridine-3-sulfonate
SMILESO=S(=O)(Oc1cccc(F)c1)c1cccnc1
InChIInChI=1S/C11H8FNO3S/c12-9-3-1-4-10(7-9)16-17(14,15)11-5-2-6-13-8-11/h1-8H
InChIKeyWJDKAEHUGMEJRR-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.99
Rot. Bonds3

About (3-fluorophenyl) pyridine-3-sulfonate

(3-fluorophenyl) pyridine-3-sulfonate (PubChem CID 60548517) has the molecular formula C11H8FNO3S and a molecular weight of 253.25 g/mol. Its IUPAC name is (3-fluorophenyl) pyridine-3-sulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) pyridine-3-sulfonate
PubChem CID60548517
Molecular FormulaC11H8FNO3S
Molecular Weight253.25 g/mol
Exact Mass253.02
IUPAC Name(3-fluorophenyl) pyridine-3-sulfonate
SMILESO=S(=O)(Oc1cccc(F)c1)c1cccnc1
InChIInChI=1S/C11H8FNO3S/c12-9-3-1-4-10(7-9)16-17(14,15)11-5-2-6-13-8-11/h1-8H
InChIKeyWJDKAEHUGMEJRR-UHFFFAOYSA-N
XLogP1.99
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.99
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) pyridine-3-sulfonate?
The IUPAC name of (3-fluorophenyl) pyridine-3-sulfonate (CID 60548517) is (3-fluorophenyl) pyridine-3-sulfonate.
What is the SMILES notation for (3-fluorophenyl) pyridine-3-sulfonate?
The canonical SMILES for (3-fluorophenyl) pyridine-3-sulfonate is O=S(=O)(Oc1cccc(F)c1)c1cccnc1.
What is the InChIKey of (3-fluorophenyl) pyridine-3-sulfonate?
The InChIKey is WJDKAEHUGMEJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3S/c12-9-3-1-4-10(7-9)16-17(14,15)11-5-2-6-13-8-11/h1-8H.
What are the key properties of (3-fluorophenyl) pyridine-3-sulfonate?
(3-fluorophenyl) pyridine-3-sulfonate has a molecular weight of 253.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) pyridine-3-sulfonate is sourced from PubChem (CID 60548517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).