[1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate

C11H7F10IO3S — CID 134930331

IUPAC[1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCc1ccccc1I(OS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F10IO3S/c1-6-4-2-3-5-7(6)22(25-26(23,24)11(19,20)21)10(17,18)8(12,13)9(14,15)16/h2-5H,1H3
InChIKeyIFNDQGVCXOPIKT-UHFFFAOYSA-N
MW536.13 g/mol
LogP5.24
Rot. Bonds5

About [1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate

[1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 134930331) has the molecular formula C11H7F10IO3S and a molecular weight of 536.13 g/mol. Its IUPAC name is [1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID134930331
Molecular FormulaC11H7F10IO3S
Molecular Weight536.13 g/mol
Exact Mass535.90
IUPAC Name[1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCc1ccccc1I(OS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F10IO3S/c1-6-4-2-3-5-7(6)22(25-26(23,24)11(19,20)21)10(17,18)8(12,13)9(14,15)16/h2-5H,1H3
InChIKeyIFNDQGVCXOPIKT-UHFFFAOYSA-N
XLogP5.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.13
LogP ≤ 55.24
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

[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
[(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 12951089
[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] methanesulfonate
CID 139878221
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 15046624
[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 154635951
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
(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
[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 87483628
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 14764337

Frequently Asked Questions

What is the IUPAC name of [1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 134930331) is [1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate is Cc1ccccc1I(OS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is IFNDQGVCXOPIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F10IO3S/c1-6-4-2-3-5-7(6)22(25-26(23,24)11(19,20)21)10(17,18)8(12,13)9(14,15)16/h2-5H,1H3.
What are the key properties of [1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
[1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 536.13 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134930331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).