[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate

C19H25IO4S — CID 139721246

IUPAC[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)OI(c1ccccc1)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C19H25IO4S/c1-5-15-25(21,22)24-20(16-9-7-6-8-10-16)17-11-13-18(14-12-17)23-19(2,3)4/h6-14H,5,15H2,1-4H3
InChIKeyXXTMLYOLBAGJGC-UHFFFAOYSA-N
MW476.38 g/mol
LogP5.08
Rot. Bonds7

About [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate

[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate (PubChem CID 139721246) has the molecular formula C19H25IO4S and a molecular weight of 476.38 g/mol. Its IUPAC name is [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate.

Molecular Properties

Compound Name[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate
PubChem CID139721246
Molecular FormulaC19H25IO4S
Molecular Weight476.38 g/mol
Exact Mass476.05
IUPAC Name[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)OI(c1ccccc1)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C19H25IO4S/c1-5-15-25(21,22)24-20(16-9-7-6-8-10-16)17-11-13-18(14-12-17)23-19(2,3)4/h6-14H,5,15H2,1-4H3
InChIKeyXXTMLYOLBAGJGC-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate with MolForge

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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] methanesulfonate
CID 142670569
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
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
butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene
CID 162233950
(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate
CID 23206164
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
(diphenyl-lambda3-iodanyl) hydrogen sulfate
CID 14204912

Frequently Asked Questions

What is the IUPAC name of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate?
The IUPAC name of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate (CID 139721246) is [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate.
What is the SMILES notation for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate?
The canonical SMILES for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate is CCCS(=O)(=O)OI(c1ccccc1)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate?
The InChIKey is XXTMLYOLBAGJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IO4S/c1-5-15-25(21,22)24-20(16-9-7-6-8-10-16)17-11-13-18(14-12-17)23-19(2,3)4/h6-14H,5,15H2,1-4H3.
What are the key properties of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate?
[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] propane-1-sulfonate has a molecular weight of 476.38 g/mol, XLogP of 5.08, 7 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] propane-1-sulfonate is sourced from PubChem (CID 139721246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).