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

C18H23IO4S — CID 139721225

IUPAC[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate
SMILESCCS(=O)(=O)OI(c1ccccc1)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C18H23IO4S/c1-5-24(20,21)23-19(15-9-7-6-8-10-15)16-11-13-17(14-12-16)22-18(2,3)4/h6-14H,5H2,1-4H3
InChIKeyTYCLVEQVHBKSBN-UHFFFAOYSA-N
MW462.35 g/mol
LogP4.69
Rot. Bonds6

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

[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate (PubChem CID 139721225) has the molecular formula C18H23IO4S and a molecular weight of 462.35 g/mol. Its IUPAC name is [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate.

Molecular Properties

Compound Name[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate
PubChem CID139721225
Molecular FormulaC18H23IO4S
Molecular Weight462.35 g/mol
Exact Mass462.04
IUPAC Name[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate
SMILESCCS(=O)(=O)OI(c1ccccc1)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C18H23IO4S/c1-5-24(20,21)23-19(15-9-7-6-8-10-15)16-11-13-17(14-12-16)22-18(2,3)4/h6-14H,5H2,1-4H3
InChIKeyTYCLVEQVHBKSBN-UHFFFAOYSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.69
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] propane-1-sulfonate
CID 139721246
[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate
CID 142670569
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
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
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
N-ethyl-2-methylpropan-2-amine;(2-methylpropan-2-yl)oxybenzene
CID 159885987
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] ethanesulfonate?
The IUPAC name of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate (CID 139721225) is [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate.
What is the SMILES notation for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate?
The canonical SMILES for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate is CCS(=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] ethanesulfonate?
The InChIKey is TYCLVEQVHBKSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IO4S/c1-5-24(20,21)23-19(15-9-7-6-8-10-15)16-11-13-17(14-12-16)22-18(2,3)4/h6-14H,5H2,1-4H3.
What are the key properties of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate?
[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate has a molecular weight of 462.35 g/mol, XLogP of 4.69, 6 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] ethanesulfonate is sourced from PubChem (CID 139721225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).