[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate

C13H8F13IO3S — CID 139878221

IUPAC[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate
SMILESCS(=O)(=O)OI(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F13IO3S/c1-31(28,29)30-27(7-5-3-2-4-6-7)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h2-6H,1H3
InChIKeyKHZWQBJRZBCJRE-UHFFFAOYSA-N
MW618.15 g/mol
LogP5.95
Rot. Bonds8

About [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate

[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate (PubChem CID 139878221) has the molecular formula C13H8F13IO3S and a molecular weight of 618.15 g/mol. Its IUPAC name is [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate.

Molecular Properties

Compound Name[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate
PubChem CID139878221
Molecular FormulaC13H8F13IO3S
Molecular Weight618.15 g/mol
Exact Mass617.90
IUPAC Name[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate
SMILESCS(=O)(=O)OI(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F13IO3S/c1-31(28,29)30-27(7-5-3-2-4-6-7)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h2-6H,1H3
InChIKeyKHZWQBJRZBCJRE-UHFFFAOYSA-N
XLogP5.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.15
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 12951089
1,1,2,2,3,3,4,4,4-nonafluorobutyl(diphenyl)-λ3-iodane
CID 151399334
[1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134930331
[benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 139975045
benzyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 45379801
[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate
CID 142670569
(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 12067461
[dimethyl(phenyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87263744
[phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate
CID 10873062
(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 158041426
[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate
CID 14909246
[(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87483023

Frequently Asked Questions

What is the IUPAC name of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate?
The IUPAC name of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate (CID 139878221) is [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate.
What is the SMILES notation for [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate?
The canonical SMILES for [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate is CS(=O)(=O)OI(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate?
The InChIKey is KHZWQBJRZBCJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F13IO3S/c1-31(28,29)30-27(7-5-3-2-4-6-7)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h2-6H,1H3.
What are the key properties of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate?
[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate has a molecular weight of 618.15 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate is sourced from PubChem (CID 139878221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).