2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate

C9H12F8O6S2 — CID 87127935

IUPAC2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate
SMILESCC(COS(=O)(=O)C(C)(F)C(F)(F)F)OS(=O)(=O)C(C)(F)C(F)(F)F
InChIInChI=1S/C9H12F8O6S2/c1-5(23-25(20,21)7(3,11)9(15,16)17)4-22-24(18,19)6(2,10)8(12,13)14/h5H,4H2,1-3H3
InChIKeyDHFFPKWDXVZJIS-UHFFFAOYSA-N
MW432.31 g/mol
LogP2.56
Rot. Bonds7

About 2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate

2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate (PubChem CID 87127935) has the molecular formula C9H12F8O6S2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate.

Molecular Properties

Compound Name2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate
PubChem CID87127935
Molecular FormulaC9H12F8O6S2
Molecular Weight432.31 g/mol
Exact Mass431.99
IUPAC Name2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate
SMILESCC(COS(=O)(=O)C(C)(F)C(F)(F)F)OS(=O)(=O)C(C)(F)C(F)(F)F
InChIInChI=1S/C9H12F8O6S2/c1-5(23-25(20,21)7(3,11)9(15,16)17)4-22-24(18,19)6(2,10)8(12,13)14/h5H,4H2,1-3H3
InChIKeyDHFFPKWDXVZJIS-UHFFFAOYSA-N
XLogP2.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 52.56
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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Related Compounds

1,2-Ethanediyl bis(perfluorobutanesulfonate)
CID 13172602
1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate
CID 14292219
Bis(trifluoromethanesulfonic acid)propane-1,2-diyl ester
CID 13834638
Bis(trifluoromethanesulfonic acid)butane-2,3-diyl ester
CID 85394810
Propan-2-yl 1,1-difluoroethanesulfonate
CID 134896563
2,3-Bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102693
2,3-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102694
2,3-Bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102695
2,3-Bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
CID 21102707
2,3-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102708
2,3-Bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102709
2-(2,2,2-Trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102749

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate?
The IUPAC name of 2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate (CID 87127935) is 2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate.
What is the SMILES notation for 2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate?
The canonical SMILES for 2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate is CC(COS(=O)(=O)C(C)(F)C(F)(F)F)OS(=O)(=O)C(C)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate?
The InChIKey is DHFFPKWDXVZJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F8O6S2/c1-5(23-25(20,21)7(3,11)9(15,16)17)4-22-24(18,19)6(2,10)8(12,13)14/h5H,4H2,1-3H3.
What are the key properties of 2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate?
2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate has a molecular weight of 432.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,2-tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate is sourced from PubChem (CID 87127935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).