[(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate

C10H4F11IO3S — CID 12951089

IUPAC[(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4F11IO3S/c11-5-1-3-6(4-2-5)22(25-26(23,24)10(19,20)21)9(17,18)7(12,13)8(14,15)16/h1-4H
InChIKeyYRPKWLOMLWSMJB-UHFFFAOYSA-N
MW540.09 g/mol
LogP5.07
Rot. Bonds5

About [(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate

[(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate (PubChem CID 12951089) has the molecular formula C10H4F11IO3S and a molecular weight of 540.09 g/mol. Its IUPAC name is [(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate
PubChem CID12951089
Molecular FormulaC10H4F11IO3S
Molecular Weight540.09 g/mol
Exact Mass539.88
IUPAC Name[(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4F11IO3S/c11-5-1-3-6(4-2-5)22(25-26(23,24)10(19,20)21)9(17,18)7(12,13)8(14,15)16/h1-4H
InChIKeyYRPKWLOMLWSMJB-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.09
LogP ≤ 55.07
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134930331
[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate
CID 139878221
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate
CID 16688576
bis(4-fluorophenyl)methyl trifluoromethanesulfonate
CID 146467020
(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
[(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134874632
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
benzyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 45379801
[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 166850280
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561

Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate (CID 12951089) is [(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate is O=S(=O)(OI(c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The InChIKey is YRPKWLOMLWSMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F11IO3S/c11-5-1-3-6(4-2-5)22(25-26(23,24)10(19,20)21)9(17,18)7(12,13)8(14,15)16/h1-4H.
What are the key properties of [(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate?
[(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate has a molecular weight of 540.09 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 12951089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).