[acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate

C14H19IO7S — CID 101450865

IUPAC[acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1ccc(S(=O)(=O)OCC(C)C)cc1
InChIInChI=1S/C14H19IO7S/c1-10(2)9-20-23(18,19)14-7-5-13(6-8-14)15(21-11(3)16)22-12(4)17/h5-8,10H,9H2,1-4H3
InChIKeyJXMIYJUEUSJPIZ-UHFFFAOYSA-N
MW458.27 g/mol
LogP2.68
Rot. Bonds7

About [acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate

[acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate (PubChem CID 101450865) has the molecular formula C14H19IO7S and a molecular weight of 458.27 g/mol. Its IUPAC name is [acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate
PubChem CID101450865
Molecular FormulaC14H19IO7S
Molecular Weight458.27 g/mol
Exact Mass457.99
IUPAC Name[acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1ccc(S(=O)(=O)OCC(C)C)cc1
InChIInChI=1S/C14H19IO7S/c1-10(2)9-20-23(18,19)14-7-5-13(6-8-14)15(21-11(3)16)22-12(4)17/h5-8,10H,9H2,1-4H3
InChIKeyJXMIYJUEUSJPIZ-UHFFFAOYSA-N
XLogP2.68
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
2-methylpropyl 3,5-dimethylbenzenesulfonate
CID 139720098
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate
CID 172961212
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197
[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate
CID 14153954
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate?
The IUPAC name of [acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate (CID 101450865) is [acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate.
What is the SMILES notation for [acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate?
The canonical SMILES for [acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate is CC(=O)OI(OC(C)=O)c1ccc(S(=O)(=O)OCC(C)C)cc1.
What is the InChIKey of [acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate?
The InChIKey is JXMIYJUEUSJPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO7S/c1-10(2)9-20-23(18,19)14-7-5-13(6-8-14)15(21-11(3)16)22-12(4)17/h5-8,10H,9H2,1-4H3.
What are the key properties of [acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate?
[acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate has a molecular weight of 458.27 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate is sourced from PubChem (CID 101450865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).