(2,4-difluorophenyl) pyridin-1-ium-1-sulfonate

C11H8F2NO3S+ — CID 150409927

IUPAC(2,4-difluorophenyl) pyridin-1-ium-1-sulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1F)[n+]1ccccc1
InChIInChI=1S/C11H8F2NO3S/c12-9-4-5-11(10(13)8-9)17-18(15,16)14-6-2-1-3-7-14/h1-8H/q+1
InChIKeyHFOJEFOLXLWMJW-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.42
Rot. Bonds3

About (2,4-difluorophenyl) pyridin-1-ium-1-sulfonate

(2,4-difluorophenyl) pyridin-1-ium-1-sulfonate (PubChem CID 150409927) has the molecular formula C11H8F2NO3S+ and a molecular weight of 272.25 g/mol. Its IUPAC name is (2,4-difluorophenyl) pyridin-1-ium-1-sulfonate.

Molecular Properties

Compound Name(2,4-difluorophenyl) pyridin-1-ium-1-sulfonate
PubChem CID150409927
Molecular FormulaC11H8F2NO3S+
Molecular Weight272.25 g/mol
Exact Mass272.02
IUPAC Name(2,4-difluorophenyl) pyridin-1-ium-1-sulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1F)[n+]1ccccc1
InChIInChI=1S/C11H8F2NO3S/c12-9-4-5-11(10(13)8-9)17-18(15,16)14-6-2-1-3-7-14/h1-8H/q+1
InChIKeyHFOJEFOLXLWMJW-UHFFFAOYSA-N
XLogP1.42
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Pyridyl Trifluoromethanesulfonate
CID 3947626
3-Pyridyl Trifluoromethanesulfonate
CID 11031579
Phenyl pyridine-3-sulfonate
CID 1712494
Pyridin-2-yl methanesulfonate
CID 269428
3-(Trimethylsilyl)pyridin-2-yl trifluoromethanesulfonate
CID 15062470
Pyridin-3-yl sulfurofluoridate
CID 54350848
4-(2-Fluorophenoxy) pyridine
CID 11557427
2-Fluorosulfonyloxypyridine
CID 14491561
4-(4-Fluorophenoxy)pyridine
CID 19807293
2-(2-Fluorophenoxy)pyridine
CID 21616594
Pyridin-3-yl sulfate
CID 22642042
4-(3-Fluorophenoxy)pyridine
CID 68177495

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) pyridin-1-ium-1-sulfonate?
The IUPAC name of (2,4-difluorophenyl) pyridin-1-ium-1-sulfonate (CID 150409927) is (2,4-difluorophenyl) pyridin-1-ium-1-sulfonate.
What is the SMILES notation for (2,4-difluorophenyl) pyridin-1-ium-1-sulfonate?
The canonical SMILES for (2,4-difluorophenyl) pyridin-1-ium-1-sulfonate is O=S(=O)(Oc1ccc(F)cc1F)[n+]1ccccc1.
What is the InChIKey of (2,4-difluorophenyl) pyridin-1-ium-1-sulfonate?
The InChIKey is HFOJEFOLXLWMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2NO3S/c12-9-4-5-11(10(13)8-9)17-18(15,16)14-6-2-1-3-7-14/h1-8H/q+1.
What are the key properties of (2,4-difluorophenyl) pyridin-1-ium-1-sulfonate?
(2,4-difluorophenyl) pyridin-1-ium-1-sulfonate has a molecular weight of 272.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) pyridin-1-ium-1-sulfonate is sourced from PubChem (CID 150409927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).