[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate

C17H21IO4S — CID 142670569

IUPAC[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate
SMILESCC(C)(C)Oc1ccc(I(OS(C)(=O)=O)c2ccccc2)cc1
InChIInChI=1S/C17H21IO4S/c1-17(2,3)21-16-12-10-15(11-13-16)18(22-23(4,19)20)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyPLZDCIVYDHYXEL-UHFFFAOYSA-N
MW448.32 g/mol
LogP4.30
Rot. Bonds5

About [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate

[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate (PubChem CID 142670569) has the molecular formula C17H21IO4S and a molecular weight of 448.32 g/mol. Its IUPAC name is [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate.

Molecular Properties

Compound Name[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate
PubChem CID142670569
Molecular FormulaC17H21IO4S
Molecular Weight448.32 g/mol
Exact Mass448.02
IUPAC Name[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate
SMILESCC(C)(C)Oc1ccc(I(OS(C)(=O)=O)c2ccccc2)cc1
InChIInChI=1S/C17H21IO4S/c1-17(2,3)21-16-12-10-15(11-13-16)18(22-23(4,19)20)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyPLZDCIVYDHYXEL-UHFFFAOYSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate
CID 139721225
[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate
CID 139721246
tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate
CID 139721222
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
(diphenyl-λ3-iodanyl) methyl sulfate
CID 140653140
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888
(diphenyl-lambda3-iodanyl) hydrogen sulfate
CID 14204912
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane
CID 140512605

Frequently Asked Questions

What is the IUPAC name of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate?
The IUPAC name of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate (CID 142670569) is [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate.
What is the SMILES notation for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate?
The canonical SMILES for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate is CC(C)(C)Oc1ccc(I(OS(C)(=O)=O)c2ccccc2)cc1.
What is the InChIKey of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate?
The InChIKey is PLZDCIVYDHYXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IO4S/c1-17(2,3)21-16-12-10-15(11-13-16)18(22-23(4,19)20)14-8-6-5-7-9-14/h5-13H,1-4H3.
What are the key properties of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate?
[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate has a molecular weight of 448.32 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate is sourced from PubChem (CID 142670569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).