[(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate

C10H9F6IO3S — CID 134874632

IUPAC[(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCc1ccc(I(CC(F)(F)F)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F6IO3S/c1-7-2-4-8(5-3-7)17(6-9(11,12)13)20-21(18,19)10(14,15)16/h2-5H,6H2,1H3
InChIKeyFOSZKVNCOMZSAS-UHFFFAOYSA-N
MW450.14 g/mol
LogP4.01
Rot. Bonds4

About [(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate

[(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 134874632) has the molecular formula C10H9F6IO3S and a molecular weight of 450.14 g/mol. Its IUPAC name is [(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID134874632
Molecular FormulaC10H9F6IO3S
Molecular Weight450.14 g/mol
Exact Mass449.92
IUPAC Name[(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCc1ccc(I(CC(F)(F)F)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F6IO3S/c1-7-2-4-8(5-3-7)17(6-9(11,12)13)20-21(18,19)10(14,15)16/h2-5H,6H2,1H3
InChIKeyFOSZKVNCOMZSAS-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.14
LogP ≤ 54.01
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': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate
CID 101386721
(4-methylphenyl)sulfanyl trifluoromethanesulfonate
CID 12963236
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 14764337
[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
CID 159832326
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 15046624
[[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 122376914
(diethyl-λ3-iodanyl) trifluoromethanesulfonate
CID 168791229
(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 158041426
2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258315
(4-methylphenyl) trifluoromethanesulfonate;thiolane
CID 162622940

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 134874632) is [(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate is Cc1ccc(I(CC(F)(F)F)OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is FOSZKVNCOMZSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6IO3S/c1-7-2-4-8(5-3-7)17(6-9(11,12)13)20-21(18,19)10(14,15)16/h2-5H,6H2,1H3.
What are the key properties of [(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate?
[(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 450.14 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134874632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).