1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane

C9H12F8O2S — CID 57425674

IUPAC1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane
SMILESCC(CCC(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H12F8O2S/c1-6(2-3-7(10,11)9(15,16)17)20(18,19)5-4-8(12,13)14/h6H,2-5H2,1H3
InChIKeyUSTSJCULEGGONC-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.72
Rot. Bonds6

About 1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane

1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane (PubChem CID 57425674) has the molecular formula C9H12F8O2S and a molecular weight of 336.24 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane
PubChem CID57425674
Molecular FormulaC9H12F8O2S
Molecular Weight336.24 g/mol
Exact Mass336.04
IUPAC Name1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane
SMILESCC(CCC(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H12F8O2S/c1-6(2-3-7(10,11)9(15,16)17)20(18,19)5-4-8(12,13)14/h6H,2-5H2,1H3
InChIKeyUSTSJCULEGGONC-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane?
The IUPAC name of 1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane (CID 57425674) is 1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane?
The canonical SMILES for 1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane is CC(CCC(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane?
The InChIKey is USTSJCULEGGONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F8O2S/c1-6(2-3-7(10,11)9(15,16)17)20(18,19)5-4-8(12,13)14/h6H,2-5H2,1H3.
What are the key properties of 1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane?
1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane has a molecular weight of 336.24 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)hexane is sourced from PubChem (CID 57425674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).