2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate

C7H12F4O6S2 — CID 87128232

IUPAC2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate
SMILESCC(COS(=O)(=O)CC(F)F)OS(=O)(=O)CC(F)F
InChIInChI=1S/C7H12F4O6S2/c1-5(17-19(14,15)4-7(10)11)2-16-18(12,13)3-6(8)9/h5-7H,2-4H2,1H3
InChIKeyVJGNMAAJRWATCB-UHFFFAOYSA-N
MW332.29 g/mol
LogP0.60
Rot. Bonds9

About 2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate

2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate (PubChem CID 87128232) has the molecular formula C7H12F4O6S2 and a molecular weight of 332.29 g/mol. Its IUPAC name is 2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate
PubChem CID87128232
Molecular FormulaC7H12F4O6S2
Molecular Weight332.29 g/mol
Exact Mass332.00
IUPAC Name2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate
SMILESCC(COS(=O)(=O)CC(F)F)OS(=O)(=O)CC(F)F
InChIInChI=1S/C7H12F4O6S2/c1-5(17-19(14,15)4-7(10)11)2-16-18(12,13)3-6(8)9/h5-7H,2-4H2,1H3
InChIKeyVJGNMAAJRWATCB-UHFFFAOYSA-N
XLogP0.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate?
The IUPAC name of 2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate (CID 87128232) is 2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate.
What is the SMILES notation for 2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate?
The canonical SMILES for 2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate is CC(COS(=O)(=O)CC(F)F)OS(=O)(=O)CC(F)F.
What is the InChIKey of 2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate?
The InChIKey is VJGNMAAJRWATCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F4O6S2/c1-5(17-19(14,15)4-7(10)11)2-16-18(12,13)3-6(8)9/h5-7H,2-4H2,1H3.
What are the key properties of 2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate?
2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate has a molecular weight of 332.29 g/mol, XLogP of 0.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate is sourced from PubChem (CID 87128232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).