[2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite

C8H13F3INO3S — CID 90048100

IUPAC[2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite
SMILESCS(=O)(=O)N1CCC(C(OI)C(F)(F)F)CC1
InChIInChI=1S/C8H13F3INO3S/c1-17(14,15)13-4-2-6(3-5-13)7(16-12)8(9,10)11/h6-7H,2-5H2,1H3
InChIKeyUAJRWWQWKCJCQS-UHFFFAOYSA-N
MW387.16 g/mol
LogP1.96
Rot. Bonds3

About [2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite

[2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite (PubChem CID 90048100) has the molecular formula C8H13F3INO3S and a molecular weight of 387.16 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite
PubChem CID90048100
Molecular FormulaC8H13F3INO3S
Molecular Weight387.16 g/mol
Exact Mass386.96
IUPAC Name[2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite
SMILESCS(=O)(=O)N1CCC(C(OI)C(F)(F)F)CC1
InChIInChI=1S/C8H13F3INO3S/c1-17(14,15)13-4-2-6(3-5-13)7(16-12)8(9,10)11/h6-7H,2-5H2,1H3
InChIKeyUAJRWWQWKCJCQS-UHFFFAOYSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.16
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite?
The IUPAC name of [2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite (CID 90048100) is [2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite.
What is the SMILES notation for [2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite?
The canonical SMILES for [2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite is CS(=O)(=O)N1CCC(C(OI)C(F)(F)F)CC1.
What is the InChIKey of [2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite?
The InChIKey is UAJRWWQWKCJCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3INO3S/c1-17(14,15)13-4-2-6(3-5-13)7(16-12)8(9,10)11/h6-7H,2-5H2,1H3.
What are the key properties of [2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite?
[2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite has a molecular weight of 387.16 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite is sourced from PubChem (CID 90048100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).