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

C11H14F8O4S — CID 90870630

IUPAC2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
SMILESCCC(C(=O)O)(C(F)CC(F)(F)C(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C11H14F8O4S/c1-2-9(8(20)21,6(12)5-10(15,16)7(13)14)24(22,23)4-3-11(17,18)19/h6-7H,2-5H2,1H3,(H,20,21)
InChIKeyXWFYPHDBNDHOOM-UHFFFAOYSA-N
MW394.28 g/mol
LogP3.22
Rot. Bonds9

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

2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid (PubChem CID 90870630) has the molecular formula C11H14F8O4S and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid.

Molecular Properties

Compound Name2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
PubChem CID90870630
Molecular FormulaC11H14F8O4S
Molecular Weight394.28 g/mol
Exact Mass394.05
IUPAC Name2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
SMILESCCC(C(=O)O)(C(F)CC(F)(F)C(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C11H14F8O4S/c1-2-9(8(20)21,6(12)5-10(15,16)7(13)14)24(22,23)4-3-11(17,18)19/h6-7H,2-5H2,1H3,(H,20,21)
InChIKeyXWFYPHDBNDHOOM-UHFFFAOYSA-N
XLogP3.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5,6,6,6-Pentafluoro-2-propylsulfonylhexanoic acid
CID 57788346
5,5,6,6,7,7,7-Heptafluoro-2-propylsulfonylheptanoic acid
CID 57788353
Methyl 5,5,6,6,6-pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)-2-methylhexanoate
CID 57788366
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoate
CID 57788368
Methyl 5,5,6,6,6-pentafluoro-2-propyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788372
Methyl 5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoate
CID 57788380
2-Ethyl-5,5,6,6,6-pentafluoro-2-propylsulfonylhexanoic acid
CID 57788389
5,5,6,6,7,7,7-Heptafluoro-2-methyl-2-propylsulfonylheptanoic acid
CID 57788394
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788395
Methyl 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788421
Methyl 6,6,6-trifluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788430
5,5,6,6,6-Pentafluoro-2-methyl-2-propylsulfonylhexanoic acid
CID 57788433

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
The IUPAC name of 2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid (CID 90870630) is 2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid.
What is the SMILES notation for 2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
The canonical SMILES for 2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid is CCC(C(=O)O)(C(F)CC(F)(F)C(F)F)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
The InChIKey is XWFYPHDBNDHOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F8O4S/c1-2-9(8(20)21,6(12)5-10(15,16)7(13)14)24(22,23)4-3-11(17,18)19/h6-7H,2-5H2,1H3,(H,20,21).
What are the key properties of 2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid has a molecular weight of 394.28 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid is sourced from PubChem (CID 90870630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).