(2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate

C9H8F3IO5S2 — CID 144859950

IUPAC(2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)c(SI)cc1OC
InChIInChI=1S/C9H8F3IO5S2/c1-16-5-3-7(8(19-13)4-6(5)17-2)18-20(14,15)9(10,11)12/h3-4H,1-2H3
InChIKeyFJSBGDRTQMTZHJ-UHFFFAOYSA-N
MW444.19 g/mol
LogP3.37
Rot. Bonds5

About (2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate

(2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate (PubChem CID 144859950) has the molecular formula C9H8F3IO5S2 and a molecular weight of 444.19 g/mol. Its IUPAC name is (2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate
PubChem CID144859950
Molecular FormulaC9H8F3IO5S2
Molecular Weight444.19 g/mol
Exact Mass443.88
IUPAC Name(2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)c(SI)cc1OC
InChIInChI=1S/C9H8F3IO5S2/c1-16-5-3-7(8(19-13)4-6(5)17-2)18-20(14,15)9(10,11)12/h3-4H,1-2H3
InChIKeyFJSBGDRTQMTZHJ-UHFFFAOYSA-N
XLogP3.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.19
LogP ≤ 53.37
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'}

Analyze (2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate (CID 144859950) is (2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)c(SI)cc1OC.
What is the InChIKey of (2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate?
The InChIKey is FJSBGDRTQMTZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IO5S2/c1-16-5-3-7(8(19-13)4-6(5)17-2)18-20(14,15)9(10,11)12/h3-4H,1-2H3.
What are the key properties of (2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate?
(2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate has a molecular weight of 444.19 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 144859950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).