[2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C9H5F6IO6S2 — CID 134846285

IUPAC[2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c(I)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H5F6IO6S2/c1-4-2-5(21-23(17,18)8(10,11)12)7(16)6(3-4)22-24(19,20)9(13,14)15/h2-3H,1H3
InChIKeyJGTYFKJURXYEPV-UHFFFAOYSA-N
MW514.16 g/mol
LogP3.06
Rot. Bonds4

About [2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 134846285) has the molecular formula C9H5F6IO6S2 and a molecular weight of 514.16 g/mol. Its IUPAC name is [2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID134846285
Molecular FormulaC9H5F6IO6S2
Molecular Weight514.16 g/mol
Exact Mass513.85
IUPAC Name[2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c(I)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H5F6IO6S2/c1-4-2-5(21-23(17,18)8(10,11)12)7(16)6(3-4)22-24(19,20)9(13,14)15/h2-3H,1H3
InChIKeyJGTYFKJURXYEPV-UHFFFAOYSA-N
XLogP3.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.16
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of [2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 134846285) is [2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)c(I)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is JGTYFKJURXYEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6IO6S2/c1-4-2-5(21-23(17,18)8(10,11)12)7(16)6(3-4)22-24(19,20)9(13,14)15/h2-3H,1H3.
What are the key properties of [2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 514.16 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-5-methyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134846285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).