[2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate

C9H8F3IO5S — CID 11122486

IUPAC[2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate
SMILESCOCOc1cccc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C9H8F3IO5S/c1-16-5-17-6-3-2-4-7(8(6)13)18-19(14,15)9(10,11)12/h2-4H,5H2,1H3
InChIKeyYMCBMOVTCMAJBJ-UHFFFAOYSA-N
MW412.12 g/mol
LogP2.50
Rot. Bonds5

About [2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate

[2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate (PubChem CID 11122486) has the molecular formula C9H8F3IO5S and a molecular weight of 412.12 g/mol. Its IUPAC name is [2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate
PubChem CID11122486
Molecular FormulaC9H8F3IO5S
Molecular Weight412.12 g/mol
Exact Mass411.91
IUPAC Name[2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate
SMILESCOCOc1cccc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C9H8F3IO5S/c1-16-5-17-6-3-2-4-7(8(6)13)18-19(14,15)9(10,11)12/h2-4H,5H2,1H3
InChIKeyYMCBMOVTCMAJBJ-UHFFFAOYSA-N
XLogP2.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.12
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate (CID 11122486) is [2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate is COCOc1cccc(OS(=O)(=O)C(F)(F)F)c1I.
What is the InChIKey of [2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate?
The InChIKey is YMCBMOVTCMAJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IO5S/c1-16-5-17-6-3-2-4-7(8(6)13)18-19(14,15)9(10,11)12/h2-4H,5H2,1H3.
What are the key properties of [2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate?
[2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate has a molecular weight of 412.12 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11122486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).