5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid

C10H12F8O4S — CID 86632847

IUPAC5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
SMILESCC(CCC(F)(F)C(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H12F8O4S/c1-7(6(19)20,2-3-8(11,12)10(16,17)18)23(21,22)5-4-9(13,14)15/h2-5H2,1H3,(H,19,20)
InChIKeyICGUHDXIFQDZFL-UHFFFAOYSA-N
MW380.25 g/mol
LogP3.17
Rot. Bonds7

About 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid

5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid (PubChem CID 86632847) has the molecular formula C10H12F8O4S and a molecular weight of 380.25 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid.

Molecular Properties

Compound Name5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
PubChem CID86632847
Molecular FormulaC10H12F8O4S
Molecular Weight380.25 g/mol
Exact Mass380.03
IUPAC Name5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
SMILESCC(CCC(F)(F)C(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H12F8O4S/c1-7(6(19)20,2-3-8(11,12)10(16,17)18)23(21,22)5-4-9(13,14)15/h2-5H2,1H3,(H,19,20)
InChIKeyICGUHDXIFQDZFL-UHFFFAOYSA-N
XLogP3.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 53.17
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-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
The IUPAC name of 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid (CID 86632847) is 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid.
What is the SMILES notation for 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
The canonical SMILES for 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid is CC(CCC(F)(F)C(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
The InChIKey is ICGUHDXIFQDZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F8O4S/c1-7(6(19)20,2-3-8(11,12)10(16,17)18)23(21,22)5-4-9(13,14)15/h2-5H2,1H3,(H,19,20).
What are the key properties of 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid has a molecular weight of 380.25 g/mol, XLogP of 3.17, 7 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-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid is sourced from PubChem (CID 86632847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).