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

C15H5F6NO4S — CID 44514329

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C15H5F6NO4S/c16-7-4-2-1-3-6(7)8-5-9(25-22-8)27(23,24)26-15-13(20)11(18)10(17)12(19)14(15)21/h1-5H
InChIKeyKKXLRSHZHABPQL-UHFFFAOYSA-N
MW409.26 g/mol
LogP3.94
Rot. Bonds4

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

(2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate (PubChem CID 44514329) has the molecular formula C15H5F6NO4S and a molecular weight of 409.26 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate
PubChem CID44514329
Molecular FormulaC15H5F6NO4S
Molecular Weight409.26 g/mol
Exact Mass408.98
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C15H5F6NO4S/c16-7-4-2-1-3-6(7)8-5-9(25-22-8)27(23,24)26-15-13(20)11(18)10(17)12(19)14(15)21/h1-5H
InChIKeyKKXLRSHZHABPQL-UHFFFAOYSA-N
XLogP3.94
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.94
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate (CID 44514329) is (2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccccc2F)no1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate?
The InChIKey is KKXLRSHZHABPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F6NO4S/c16-7-4-2-1-3-6(7)8-5-9(25-22-8)27(23,24)26-15-13(20)11(18)10(17)12(19)14(15)21/h1-5H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 3-(2-fluorophenyl)-1,2-oxazole-5-sulfonate has a molecular weight of 409.26 g/mol, XLogP of 3.94, 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-(2-fluorophenyl)-1,2-oxazole-5-sulfonate is sourced from PubChem (CID 44514329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).