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

C11H14F8O4S — CID 86632848

IUPAC2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
SMILESCCC(CCC(F)(F)C(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C11H14F8O4S/c1-2-8(7(20)21,3-4-9(12,13)11(17,18)19)24(22,23)6-5-10(14,15)16/h2-6H2,1H3,(H,20,21)
InChIKeyBEWHHPQEXZPXSB-UHFFFAOYSA-N
MW394.28 g/mol
LogP3.56
Rot. Bonds8

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

2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid (PubChem CID 86632848) has the molecular formula C11H14F8O4S and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid.

Molecular Properties

Compound Name2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
PubChem CID86632848
Molecular FormulaC11H14F8O4S
Molecular Weight394.28 g/mol
Exact Mass394.05
IUPAC Name2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
SMILESCCC(CCC(F)(F)C(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C11H14F8O4S/c1-2-8(7(20)21,3-4-9(12,13)11(17,18)19)24(22,23)6-5-10(14,15)16/h2-6H2,1H3,(H,20,21)
InChIKeyBEWHHPQEXZPXSB-UHFFFAOYSA-N
XLogP3.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
The IUPAC name of 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid (CID 86632848) is 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid.
What is the SMILES notation for 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
The canonical SMILES for 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid is CCC(CCC(F)(F)C(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
The InChIKey is BEWHHPQEXZPXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F8O4S/c1-2-8(7(20)21,3-4-9(12,13)11(17,18)19)24(22,23)6-5-10(14,15)16/h2-6H2,1H3,(H,20,21).
What are the key properties of 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid has a molecular weight of 394.28 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid is sourced from PubChem (CID 86632848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).