1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate

C5H3F8O3S- — CID 58961916

IUPAC1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C5H4F8O3S/c1-2(6,7)3(8,9)4(10,11)5(12,13)17(14,15)16/h1H3,(H,14,15,16)/p-1
InChIKeyHOPCWFGGRWLRGG-UHFFFAOYSA-M
MW295.13 g/mol
LogP2.05
Rot. Bonds4

About 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate

1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate (PubChem CID 58961916) has the molecular formula C5H3F8O3S- and a molecular weight of 295.13 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
PubChem CID58961916
Molecular FormulaC5H3F8O3S-
Molecular Weight295.13 g/mol
Exact Mass294.97
IUPAC Name1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C5H4F8O3S/c1-2(6,7)3(8,9)4(10,11)5(12,13)17(14,15)16/h1H3,(H,14,15,16)/p-1
InChIKeyHOPCWFGGRWLRGG-UHFFFAOYSA-M
XLogP2.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Potassium 1,1,2,2,3,3,4,4-octafluorobutane-1-sulphonate
CID 23692701
4H-Perfluoropentanesulfonic acid
CID 139597747
Perfluoropentanesulfonate
CID 22721493
1,1,2,2,3,3,4,4,5-Nonafluorohexane-1-sulfonic acid
CID 122480878
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulfonate
CID 178529849
3,3,4,4-Tetrafluoropentane-1-sulfonyl chloride
CID 165933089
Ethylzinc nonaflate
CID 164886011
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulfonyl chloride
CID 11077460
1,1,2,2,3,3,4,5,5-Nonafluoropentane-1-sulfonyl fluoride
CID 19695007
1,1,2,2-Tetrafluorobutane-1-sulfonate
CID 20734473
3,3,4,4,5,5-Hexafluorohexane-1-sulfonate
CID 20734548
1,1,2,3,3,4,4,5,5,5-Decafluoropentane-1-sulfonic acid
CID 21715969

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate (CID 58961916) is 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate?
The InChIKey is HOPCWFGGRWLRGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4F8O3S/c1-2(6,7)3(8,9)4(10,11)5(12,13)17(14,15)16/h1H3,(H,14,15,16)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate?
1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate has a molecular weight of 295.13 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate is sourced from PubChem (CID 58961916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).