4-(trifluoromethylsulfonyloxy)butyl methanedithioate

C6H9F3O3S3 — CID 102208700

IUPAC4-(trifluoromethylsulfonyloxy)butyl methanedithioate
SMILESO=S(=O)(OCCCCSC=S)C(F)(F)F
InChIInChI=1S/C6H9F3O3S3/c7-6(8,9)15(10,11)12-3-1-2-4-14-5-13/h5H,1-4H2
InChIKeyLOELRKXCDAYQGY-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.32
Rot. Bonds7

About 4-(trifluoromethylsulfonyloxy)butyl methanedithioate

4-(trifluoromethylsulfonyloxy)butyl methanedithioate (PubChem CID 102208700) has the molecular formula C6H9F3O3S3 and a molecular weight of 282.33 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyloxy)butyl methanedithioate.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyloxy)butyl methanedithioate
PubChem CID102208700
Molecular FormulaC6H9F3O3S3
Molecular Weight282.33 g/mol
Exact Mass281.97
IUPAC Name4-(trifluoromethylsulfonyloxy)butyl methanedithioate
SMILESO=S(=O)(OCCCCSC=S)C(F)(F)F
InChIInChI=1S/C6H9F3O3S3/c7-6(8,9)15(10,11)12-3-1-2-4-14-5-13/h5H,1-4H2
InChIKeyLOELRKXCDAYQGY-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyloxy)butyl methanedithioate?
The IUPAC name of 4-(trifluoromethylsulfonyloxy)butyl methanedithioate (CID 102208700) is 4-(trifluoromethylsulfonyloxy)butyl methanedithioate.
What is the SMILES notation for 4-(trifluoromethylsulfonyloxy)butyl methanedithioate?
The canonical SMILES for 4-(trifluoromethylsulfonyloxy)butyl methanedithioate is O=S(=O)(OCCCCSC=S)C(F)(F)F.
What is the InChIKey of 4-(trifluoromethylsulfonyloxy)butyl methanedithioate?
The InChIKey is LOELRKXCDAYQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3S3/c7-6(8,9)15(10,11)12-3-1-2-4-14-5-13/h5H,1-4H2.
What are the key properties of 4-(trifluoromethylsulfonyloxy)butyl methanedithioate?
4-(trifluoromethylsulfonyloxy)butyl methanedithioate has a molecular weight of 282.33 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyloxy)butyl methanedithioate is sourced from PubChem (CID 102208700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).