5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid

C10H10F10O4S — CID 86632851

IUPAC5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
SMILESO=C(O)C(CCC(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F10O4S/c11-7(12,9(15,16)17)2-1-5(6(21)22)25(23,24)4-3-8(13,14)10(18,19)20/h5H,1-4H2,(H,21,22)
InChIKeyKPKGIROEXZNFKG-UHFFFAOYSA-N
MW416.23 g/mol
LogP3.42
Rot. Bonds8

About 5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid

5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid (PubChem CID 86632851) has the molecular formula C10H10F10O4S and a molecular weight of 416.23 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid.

Molecular Properties

Compound Name5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
PubChem CID86632851
Molecular FormulaC10H10F10O4S
Molecular Weight416.23 g/mol
Exact Mass416.01
IUPAC Name5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
SMILESO=C(O)C(CCC(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F10O4S/c11-7(12,9(15,16)17)2-1-5(6(21)22)25(23,24)4-3-8(13,14)10(18,19)20/h5H,1-4H2,(H,21,22)
InChIKeyKPKGIROEXZNFKG-UHFFFAOYSA-N
XLogP3.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid?
The IUPAC name of 5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid (CID 86632851) is 5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid.
What is the SMILES notation for 5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid?
The canonical SMILES for 5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid is O=C(O)C(CCC(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid?
The InChIKey is KPKGIROEXZNFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F10O4S/c11-7(12,9(15,16)17)2-1-5(6(21)22)25(23,24)4-3-8(13,14)10(18,19)20/h5H,1-4H2,(H,21,22).
What are the key properties of 5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid?
5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid has a molecular weight of 416.23 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid is sourced from PubChem (CID 86632851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).