[4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate

C11H12F3IO3S — CID 121222515

IUPAC[4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate
SMILESCC(C)Cc1cc(I)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F3IO3S/c1-7(2)5-8-6-9(15)3-4-10(8)18-19(16,17)11(12,13)14/h3-4,6-7H,5H2,1-2H3
InChIKeyQYXATQLWWBOYRZ-UHFFFAOYSA-N
MW408.18 g/mol
LogP3.72
Rot. Bonds4

About [4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate

[4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate (PubChem CID 121222515) has the molecular formula C11H12F3IO3S and a molecular weight of 408.18 g/mol. Its IUPAC name is [4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate
PubChem CID121222515
Molecular FormulaC11H12F3IO3S
Molecular Weight408.18 g/mol
Exact Mass407.95
IUPAC Name[4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate
SMILESCC(C)Cc1cc(I)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F3IO3S/c1-7(2)5-8-6-9(15)3-4-10(8)18-19(16,17)11(12,13)14/h3-4,6-7H,5H2,1-2H3
InChIKeyQYXATQLWWBOYRZ-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate (CID 121222515) is [4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate is CC(C)Cc1cc(I)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate?
The InChIKey is QYXATQLWWBOYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3IO3S/c1-7(2)5-8-6-9(15)3-4-10(8)18-19(16,17)11(12,13)14/h3-4,6-7H,5H2,1-2H3.
What are the key properties of [4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate?
[4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate has a molecular weight of 408.18 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-iodo-2-(2-methylpropyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 121222515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).