3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite

C21H32F3IOS — CID 162744211

IUPAC3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite
SMILESFC(F)(F)c1ccc(CCCCCCCCCCCSCCCOI)cc1
InChIInChI=1S/C21H32F3IOS/c22-21(23,24)20-14-12-19(13-15-20)11-8-6-4-2-1-3-5-7-9-17-27-18-10-16-26-25/h12-15H,1-11,16-18H2
InChIKeyLJXMDIYVJBKXFV-UHFFFAOYSA-N
MW516.45 g/mol
LogP8.25
Rot. Bonds16

About 3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite

3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite (PubChem CID 162744211) has the molecular formula C21H32F3IOS and a molecular weight of 516.45 g/mol. Its IUPAC name is 3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite.

Molecular Properties

Compound Name3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite
PubChem CID162744211
Molecular FormulaC21H32F3IOS
Molecular Weight516.45 g/mol
Exact Mass516.12
IUPAC Name3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite
SMILESFC(F)(F)c1ccc(CCCCCCCCCCCSCCCOI)cc1
InChIInChI=1S/C21H32F3IOS/c22-21(23,24)20-14-12-19(13-15-20)11-8-6-4-2-1-3-5-7-9-17-27-18-10-16-26-25/h12-15H,1-11,16-18H2
InChIKeyLJXMDIYVJBKXFV-UHFFFAOYSA-N
XLogP8.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Dodecylphenyl)methylsulfanyl]-1,1,1-trifluoropropan-2-one
CID 76316562
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CID 25049747
[(Z)-5,5,5-trifluoro-4-hexylsulfanylpent-3-enyl]benzene
CID 15259644
2-[4-(Trifluoromethyl)phenyl]thiolane
CID 134969348
2-[(E)-2-phenyl-2-[4-(trifluoromethyl)phenyl]ethenyl]thiolane
CID 162410252
6-[1-[4-(Trifluoromethyl)phenyl]ethenylsulfanyl]hexane-1-thiol
CID 176422599
S-(2-phenylethyl) 2,2-difluoroethanethioate
CID 176437852
1-(2-Methylpropyl)-4-[1-(trifluoromethylsulfanyl)ethyl]benzene
CID 176438257
S-4-(trifluoromethyl)benzyl ethanethioate
CID 86089201
4-(2-Butylsulfanylethyl)-2-fluoro-1-methylbenzene
CID 58719165
1-(2-Benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene
CID 59356771
(12-Trifluoromethylsulfanyldodecyl)benzene
CID 59366541

Frequently Asked Questions

What is the IUPAC name of 3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite?
The IUPAC name of 3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite (CID 162744211) is 3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite.
What is the SMILES notation for 3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite?
The canonical SMILES for 3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite is FC(F)(F)c1ccc(CCCCCCCCCCCSCCCOI)cc1.
What is the InChIKey of 3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite?
The InChIKey is LJXMDIYVJBKXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3IOS/c22-21(23,24)20-14-12-19(13-15-20)11-8-6-4-2-1-3-5-7-9-17-27-18-10-16-26-25/h12-15H,1-11,16-18H2.
What are the key properties of 3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite?
3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite has a molecular weight of 516.45 g/mol, XLogP of 8.25, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-[4-(trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite is sourced from PubChem (CID 162744211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).