2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

C10H8F14O6S2 — CID 87128027

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESCCC(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H8F14O6S2/c1-2-4(30-32(27,28)10(23,24)6(13,14)8(18,19)20)3-29-31(25,26)9(21,22)5(11,12)7(15,16)17/h4H,2-3H2,1H3
InChIKeyHUZLSEUJYDLGLM-UHFFFAOYSA-N
MW554.27 g/mol
LogP4.04
Rot. Bonds10

About 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (PubChem CID 87128027) has the molecular formula C10H8F14O6S2 and a molecular weight of 554.27 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
PubChem CID87128027
Molecular FormulaC10H8F14O6S2
Molecular Weight554.27 g/mol
Exact Mass553.95
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESCCC(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H8F14O6S2/c1-2-4(30-32(27,28)10(23,24)6(13,14)8(18,19)20)3-29-31(25,26)9(21,22)5(11,12)7(15,16)17/h4H,2-3H2,1H3
InChIKeyHUZLSEUJYDLGLM-UHFFFAOYSA-N
XLogP4.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.27
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-Ethanediyl bis(perfluorobutanesulfonate)
CID 13172602
Bis(trifluoromethanesulfonic acid)propane-1,2-diyl ester
CID 13834638
Bis(trifluoromethanesulfonic acid)butane-2,3-diyl ester
CID 85394810
3-(Trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
CID 14143365
Butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995446
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
3,4-Bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102724
3,4-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102725
2-(2,2,2-Trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102749
2-(2,2,3,3,3-Pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102750

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (CID 87128027) is 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is CCC(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The InChIKey is HUZLSEUJYDLGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F14O6S2/c1-2-4(30-32(27,28)10(23,24)6(13,14)8(18,19)20)3-29-31(25,26)9(21,22)5(11,12)7(15,16)17/h4H,2-3H2,1H3.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate has a molecular weight of 554.27 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is sourced from PubChem (CID 87128027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).