ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid

C20H24F5IO3S — CID 87772789

IUPACditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid
SMILESCC(C)(C)I(c1ccccc1)C(C)(C)C.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H23I.C6HF5O3S/c1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h7-11H,1-6H3;(H,12,13,14)
InChIKeyKODZLDGOQUBHQS-UHFFFAOYSA-N
MW566.37 g/mol
LogP6.59
Rot. Bonds2

About ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid

ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid (PubChem CID 87772789) has the molecular formula C20H24F5IO3S and a molecular weight of 566.37 g/mol. Its IUPAC name is ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid.

Molecular Properties

Compound Nameditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid
PubChem CID87772789
Molecular FormulaC20H24F5IO3S
Molecular Weight566.37 g/mol
Exact Mass566.04
IUPAC Nameditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid
SMILESCC(C)(C)I(c1ccccc1)C(C)(C)C.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H23I.C6HF5O3S/c1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h7-11H,1-6H3;(H,12,13,14)
InChIKeyKODZLDGOQUBHQS-UHFFFAOYSA-N
XLogP6.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.37
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate
CID 22239513
2,3,4,5,6-pentafluorobenzenesulfonic acid;tantalum
CID 158411832
magnesium;hydride;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 174554834
isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 88962172
benzene;2-fluorobenzenesulfonic acid
CID 174946544
acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 87347585
4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 176879838
2,6-difluorobenzenesulfonic acid
CID 14766952
2,3,5,6-tetrafluorobenzenesulfonic acid
CID 12504399
2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid
CID 87387907
CID 175219676
CID 175219676
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295

Frequently Asked Questions

What is the IUPAC name of ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The IUPAC name of ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid (CID 87772789) is ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid.
What is the SMILES notation for ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The canonical SMILES for ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid is CC(C)(C)I(c1ccccc1)C(C)(C)C.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The InChIKey is KODZLDGOQUBHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23I.C6HF5O3S/c1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h7-11H,1-6H3;(H,12,13,14).
What are the key properties of ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid?
ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid has a molecular weight of 566.37 g/mol, XLogP of 6.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid is sourced from PubChem (CID 87772789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).