(2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate

C11H4F5NO3S — CID 71756217

IUPAC(2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccn1
InChIInChI=1S/C11H4F5NO3S/c12-6-7(13)9(15)11(10(16)8(6)14)20-21(18,19)5-3-1-2-4-17-5/h1-4H
InChIKeyHUNMTSONVAJCQW-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.54
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate

(2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate (PubChem CID 71756217) has the molecular formula C11H4F5NO3S and a molecular weight of 325.21 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate
PubChem CID71756217
Molecular FormulaC11H4F5NO3S
Molecular Weight325.21 g/mol
Exact Mass324.98
IUPAC Name(2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccn1
InChIInChI=1S/C11H4F5NO3S/c12-6-7(13)9(15)11(10(16)8(6)14)20-21(18,19)5-3-1-2-4-17-5/h1-4H
InChIKeyHUNMTSONVAJCQW-UHFFFAOYSA-N
XLogP2.54
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Phenyl pyridine-3-sulfonate
CID 1712494
[3-(Trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate
CID 2747415
2-(4-Fluorophenoxy)pyridine-3-sulfonyl chloride
CID 112572898
1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, 3-pyridinyl ester
CID 12160756
2-Pyridinol,5-(trifluoromethyl)-,2-(4-methylbenzenesulfonate)
CID 21176275
5-Methyl-2-pyridinyl 4-fluorobenzenesulfonate
CID 1725687
[3-(Trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate
CID 2747416
(3-Fluorophenyl) 4-(trifluoromethyl)pyridine-3-sulfonate
CID 86805306
(2,3,4,5,6-Pentafluorophenyl) pyridine-3-sulfonate
CID 12118021
Phenyl 3-chloro-5-fluoropyridine-2-sulfinate
CID 59962474
3-Fluoropyridin-2-yl trifluoromethanesulfonate
CID 70701022
5-Fluoropyridin-2-yl trifluoromethanesulfonate
CID 70701023

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate (CID 71756217) is (2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccn1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate?
The InChIKey is HUNMTSONVAJCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F5NO3S/c12-6-7(13)9(15)11(10(16)8(6)14)20-21(18,19)5-3-1-2-4-17-5/h1-4H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate?
(2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate has a molecular weight of 325.21 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) pyridine-2-sulfonate is sourced from PubChem (CID 71756217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).