[4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C10H7F6IO6S2 — CID 134846291

IUPAC[4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCCc1ccc(OS(=O)(=O)C(F)(F)F)c(I)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H7F6IO6S2/c1-2-5-3-4-6(22-24(18,19)9(11,12)13)7(17)8(5)23-25(20,21)10(14,15)16/h3-4H,2H2,1H3
InChIKeyFOISBNXZKOMSIJ-UHFFFAOYSA-N
MW528.19 g/mol
LogP3.31
Rot. Bonds5

About [4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 134846291) has the molecular formula C10H7F6IO6S2 and a molecular weight of 528.19 g/mol. Its IUPAC name is [4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID134846291
Molecular FormulaC10H7F6IO6S2
Molecular Weight528.19 g/mol
Exact Mass527.86
IUPAC Name[4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCCc1ccc(OS(=O)(=O)C(F)(F)F)c(I)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H7F6IO6S2/c1-2-5-3-4-6(22-24(18,19)9(11,12)13)7(17)8(5)23-25(20,21)10(14,15)16/h3-4H,2H2,1H3
InChIKeyFOISBNXZKOMSIJ-UHFFFAOYSA-N
XLogP3.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.19
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2,2-Dioxo-1,2lambda6-benzoxathiin-7-yl) methanesulfonate
CID 73352125
2-Iodo-1,3-phenylene Bis(trifluoromethanesulfonate)
CID 102129048
1-Heptadecafluorooctyl-3,5-bis(trifluoromethanesulfonyloxy)benzene
CID 102392146
[4-Iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate
CID 121222515
[5-(4-Fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 132606110
[4-(4-Fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 134845586
[3-Iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 134845791
[2-Iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 134846285
[4,6-Ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 134846289
[4-Benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 134846292
[5-[Tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 135011141
[5-Hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 135011142

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 134846291) is [4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is CCc1ccc(OS(=O)(=O)C(F)(F)F)c(I)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is FOISBNXZKOMSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6IO6S2/c1-2-5-3-4-6(22-24(18,19)9(11,12)13)7(17)8(5)23-25(20,21)10(14,15)16/h3-4H,2H2,1H3.
What are the key properties of [4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 528.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134846291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).