ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate

C15H23F3IO3S- — CID 22239513

IUPACditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate
SMILESCC(C)(C)I(c1ccccc1)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H23I.CHF3O3S/c1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12;2-1(3,4)8(5,6)7/h7-11H,1-6H3;(H,5,6,7)/p-1
InChIKeyZFCQCHVKJANHEH-UHFFFAOYSA-M
MW467.31 g/mol
LogP5.01
Rot. Bonds1

About ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate

ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate (PubChem CID 22239513) has the molecular formula C15H23F3IO3S- and a molecular weight of 467.31 g/mol. Its IUPAC name is ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate.

Molecular Properties

Compound Nameditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate
PubChem CID22239513
Molecular FormulaC15H23F3IO3S-
Molecular Weight467.31 g/mol
Exact Mass467.04
IUPAC Nameditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate
SMILESCC(C)(C)I(c1ccccc1)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H23I.CHF3O3S/c1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12;2-1(3,4)8(5,6)7/h7-11H,1-6H3;(H,5,6,7)/p-1
InChIKeyZFCQCHVKJANHEH-UHFFFAOYSA-M
XLogP5.01
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate?
The IUPAC name of ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate (CID 22239513) is ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate.
What is the SMILES notation for ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate?
The canonical SMILES for ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate is CC(C)(C)I(c1ccccc1)C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate?
The InChIKey is ZFCQCHVKJANHEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23I.CHF3O3S/c1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12;2-1(3,4)8(5,6)7/h7-11H,1-6H3;(H,5,6,7)/p-1.
What are the key properties of ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate?
ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate has a molecular weight of 467.31 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate is sourced from PubChem (CID 22239513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).