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

C11H12F10O4S — CID 86632852

IUPAC5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
SMILESCC(CCC(F)(F)C(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F10O4S/c1-7(6(22)23,2-3-8(12,13)10(16,17)18)26(24,25)5-4-9(14,15)11(19,20)21/h2-5H2,1H3,(H,22,23)
InChIKeyFTIVNPZQTPZOLM-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.81
Rot. Bonds8

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

5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid (PubChem CID 86632852) has the molecular formula C11H12F10O4S and a molecular weight of 430.26 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid.

Molecular Properties

Compound Name5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
PubChem CID86632852
Molecular FormulaC11H12F10O4S
Molecular Weight430.26 g/mol
Exact Mass430.03
IUPAC Name5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
SMILESCC(CCC(F)(F)C(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F10O4S/c1-7(6(22)23,2-3-8(12,13)10(16,17)18)26(24,25)5-4-9(14,15)11(19,20)21/h2-5H2,1H3,(H,22,23)
InChIKeyFTIVNPZQTPZOLM-UHFFFAOYSA-N
XLogP3.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.81
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-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid?
The IUPAC name of 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid (CID 86632852) is 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid.
What is the SMILES notation for 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid?
The canonical SMILES for 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid is CC(CCC(F)(F)C(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid?
The InChIKey is FTIVNPZQTPZOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F10O4S/c1-7(6(22)23,2-3-8(12,13)10(16,17)18)26(24,25)5-4-9(14,15)11(19,20)21/h2-5H2,1H3,(H,22,23).
What are the key properties of 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid?
5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid has a molecular weight of 430.26 g/mol, XLogP of 3.81, 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-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid is sourced from PubChem (CID 86632852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).