(diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate

C18H10F5IO3S — CID 141066923

IUPAC(diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)(OI(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H10F5IO3S/c19-13-14(20)16(22)18(17(23)15(13)21)28(25,26)27-24(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKeyYAXOLWHDLNOOQV-UHFFFAOYSA-N
MW528.24 g/mol
LogP5.25
Rot. Bonds5

About (diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate

(diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 141066923) has the molecular formula C18H10F5IO3S and a molecular weight of 528.24 g/mol. Its IUPAC name is (diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name(diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID141066923
Molecular FormulaC18H10F5IO3S
Molecular Weight528.24 g/mol
Exact Mass527.93
IUPAC Name(diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)(OI(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H10F5IO3S/c19-13-14(20)16(22)18(17(23)15(13)21)28(25,26)27-24(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKeyYAXOLWHDLNOOQV-UHFFFAOYSA-N
XLogP5.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.24
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of (diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate (CID 141066923) is (diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for (diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for (diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate is O=S(=O)(OI(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is YAXOLWHDLNOOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F5IO3S/c19-13-14(20)16(22)18(17(23)15(13)21)28(25,26)27-24(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H.
What are the key properties of (diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
(diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 528.24 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (diphenyl-λ3-iodanyl) 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 141066923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).