2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate

C5H6F3IO5S2 — CID 166659444

IUPAC2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate
SMILESO=C(COS(=O)C(F)(F)F)OCCOSI
InChIInChI=1S/C5H6F3IO5S2/c6-5(7,8)16(11)14-3-4(10)12-1-2-13-15-9/h1-3H2
InChIKeyNJJPTFYXQKATLG-UHFFFAOYSA-N
MW394.13 g/mol
LogP1.74
Rot. Bonds7

About 2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate

2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate (PubChem CID 166659444) has the molecular formula C5H6F3IO5S2 and a molecular weight of 394.13 g/mol. Its IUPAC name is 2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate.

Molecular Properties

Compound Name2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate
PubChem CID166659444
Molecular FormulaC5H6F3IO5S2
Molecular Weight394.13 g/mol
Exact Mass393.87
IUPAC Name2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate
SMILESO=C(COS(=O)C(F)(F)F)OCCOSI
InChIInChI=1S/C5H6F3IO5S2/c6-5(7,8)16(11)14-3-4(10)12-1-2-13-15-9/h1-3H2
InChIKeyNJJPTFYXQKATLG-UHFFFAOYSA-N
XLogP1.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.13
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate?
The IUPAC name of 2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate (CID 166659444) is 2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate.
What is the SMILES notation for 2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate?
The canonical SMILES for 2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate is O=C(COS(=O)C(F)(F)F)OCCOSI.
What is the InChIKey of 2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate?
The InChIKey is NJJPTFYXQKATLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3IO5S2/c6-5(7,8)16(11)14-3-4(10)12-1-2-13-15-9/h1-3H2.
What are the key properties of 2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate?
2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate has a molecular weight of 394.13 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodosulfanyloxyethyl 2-(trifluoromethylsulfinyloxy)acetate is sourced from PubChem (CID 166659444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).