(2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate

C15H6F5NO4S — CID 44514323

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccccc2)no1
InChIInChI=1S/C15H6F5NO4S/c16-10-11(17)13(19)15(14(20)12(10)18)25-26(22,23)9-6-8(21-24-9)7-4-2-1-3-5-7/h1-6H
InChIKeyZIDVEPZAEVVTEY-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.80
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate

(2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate (PubChem CID 44514323) has the molecular formula C15H6F5NO4S and a molecular weight of 391.27 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate
PubChem CID44514323
Molecular FormulaC15H6F5NO4S
Molecular Weight391.27 g/mol
Exact Mass390.99
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccccc2)no1
InChIInChI=1S/C15H6F5NO4S/c16-10-11(17)13(19)15(14(20)12(10)18)25-26(22,23)9-6-8(21-24-9)7-4-2-1-3-5-7/h1-6H
InChIKeyZIDVEPZAEVVTEY-UHFFFAOYSA-N
XLogP3.80
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate (CID 44514323) is (2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccccc2)no1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate?
The InChIKey is ZIDVEPZAEVVTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F5NO4S/c16-10-11(17)13(19)15(14(20)12(10)18)25-26(22,23)9-6-8(21-24-9)7-4-2-1-3-5-7/h1-6H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate has a molecular weight of 391.27 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-phenyl-1,2-oxazole-5-sulfonate is sourced from PubChem (CID 44514323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).