3-(trifluoromethylsulfonyloxy)propyl methanedithioate

C5H7F3O3S3 — CID 102208701

IUPAC3-(trifluoromethylsulfonyloxy)propyl methanedithioate
SMILESO=S(=O)(OCCCSC=S)C(F)(F)F
InChIInChI=1S/C5H7F3O3S3/c6-5(7,8)14(9,10)11-2-1-3-13-4-12/h4H,1-3H2
InChIKeyTXDGATFQCIYQDE-UHFFFAOYSA-N
MW268.30 g/mol
LogP1.93
Rot. Bonds6

About 3-(trifluoromethylsulfonyloxy)propyl methanedithioate

3-(trifluoromethylsulfonyloxy)propyl methanedithioate (PubChem CID 102208701) has the molecular formula C5H7F3O3S3 and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)propyl methanedithioate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)propyl methanedithioate
PubChem CID102208701
Molecular FormulaC5H7F3O3S3
Molecular Weight268.30 g/mol
Exact Mass267.95
IUPAC Name3-(trifluoromethylsulfonyloxy)propyl methanedithioate
SMILESO=S(=O)(OCCCSC=S)C(F)(F)F
InChIInChI=1S/C5H7F3O3S3/c6-5(7,8)14(9,10)11-2-1-3-13-4-12/h4H,1-3H2
InChIKeyTXDGATFQCIYQDE-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.93
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 3-(trifluoromethylsulfonyloxy)propyl methanedithioate?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)propyl methanedithioate (CID 102208701) is 3-(trifluoromethylsulfonyloxy)propyl methanedithioate.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)propyl methanedithioate?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)propyl methanedithioate is O=S(=O)(OCCCSC=S)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)propyl methanedithioate?
The InChIKey is TXDGATFQCIYQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3S3/c6-5(7,8)14(9,10)11-2-1-3-13-4-12/h4H,1-3H2.
What are the key properties of 3-(trifluoromethylsulfonyloxy)propyl methanedithioate?
3-(trifluoromethylsulfonyloxy)propyl methanedithioate has a molecular weight of 268.30 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)propyl methanedithioate is sourced from PubChem (CID 102208701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).